REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jji_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.683 174.600 0.139 0.000 1.055 1 S CA 0.000 58.248 58.200 0.080 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 T N -1.711 112.935 114.554 0.153 0.000 2.843 2 T HA 0.922 5.272 4.350 -0.001 0.000 0.302 2 T C -0.067 174.803 174.700 0.283 0.000 1.232 2 T CA -0.405 61.858 62.100 0.271 0.000 1.009 2 T CB 1.263 70.266 68.868 0.225 0.000 1.254 2 T HN 1.896 nan 8.240 nan 0.000 0.504 3 G N -0.537 108.530 108.800 0.446 0.000 2.660 3 G HA2 0.640 4.599 3.960 -0.001 0.000 0.294 3 G HA3 0.640 4.599 3.960 -0.001 0.000 0.294 3 G C -1.424 173.787 174.900 0.519 0.000 1.369 3 G CA -0.720 44.617 45.100 0.395 0.000 0.912 3 G HN 1.049 nan 8.290 nan 0.000 0.479 4 S N -0.739 115.196 115.700 0.392 0.000 2.614 4 S HA 0.786 5.256 4.470 -0.001 0.000 0.275 4 S C -0.567 174.187 174.600 0.258 0.000 1.161 4 S CA 0.073 58.498 58.200 0.374 0.000 0.969 4 S CB 1.114 64.544 63.200 0.384 0.000 1.059 4 S HN 1.878 nan 8.310 nan 0.000 0.482 5 A N 3.406 126.373 122.820 0.244 0.000 2.414 5 A HA 0.782 5.102 4.320 -0.001 0.000 0.306 5 A C -0.141 177.506 177.584 0.104 0.000 1.054 5 A CA -0.687 51.442 52.037 0.153 0.000 0.724 5 A CB 1.530 20.618 19.000 0.146 0.000 1.267 5 A HN 0.688 nan 8.150 nan 0.000 0.418 6 T N 1.803 116.390 114.554 0.055 0.000 2.832 6 T HA 0.473 4.822 4.350 -0.001 0.000 0.296 6 T C 0.255 174.957 174.700 0.002 0.000 0.968 6 T CA 0.434 62.551 62.100 0.029 0.000 1.107 6 T CB 0.785 69.668 68.868 0.026 0.000 0.916 6 T HN 0.736 nan 8.240 nan 0.000 0.517 7 T N 2.643 117.199 114.554 0.003 0.000 2.829 7 T HA 0.589 4.938 4.350 -0.001 0.000 0.280 7 T C -0.685 174.071 174.700 0.093 0.000 0.999 7 T CA -0.527 61.587 62.100 0.024 0.000 0.983 7 T CB 0.890 69.789 68.868 0.051 0.000 0.968 7 T HN 0.564 nan 8.240 nan 0.000 0.446 8 T N 6.781 121.400 114.554 0.109 0.000 2.861 8 T HA 0.581 4.931 4.350 -0.001 0.000 0.287 8 T C -2.774 171.948 174.700 0.037 0.000 1.003 8 T CA -1.251 60.902 62.100 0.089 0.000 0.977 8 T CB 1.800 70.678 68.868 0.017 0.000 0.996 8 T HN 0.451 nan 8.240 nan 0.000 0.448 9 P HA 0.181 nan 4.420 nan 0.000 0.268 9 P C 1.043 178.226 177.300 -0.194 0.000 1.205 9 P CA -0.351 62.523 63.100 -0.376 0.000 0.771 9 P CB 0.433 31.911 31.700 -0.371 0.000 0.858 10 I N -0.688 119.766 120.570 -0.193 0.000 2.928 10 I HA 0.029 4.198 4.170 -0.001 0.000 0.266 10 I C 0.018 176.085 176.117 -0.084 0.000 1.234 10 I CA 0.667 61.907 61.300 -0.100 0.000 1.483 10 I CB -0.464 37.497 38.000 -0.064 0.000 1.097 10 I HN 0.206 nan 8.210 nan 0.000 0.455 11 D N -0.409 119.930 120.400 -0.101 0.000 2.692 11 D HA 0.107 4.747 4.640 -0.001 0.000 0.303 11 D C 0.457 176.706 176.300 -0.085 0.000 1.278 11 D CA -0.027 53.928 54.000 -0.074 0.000 0.852 11 D CB 0.687 41.458 40.800 -0.048 0.000 1.375 11 D HN -0.060 nan 8.370 nan 0.000 0.453 12 S N -1.001 114.648 115.700 -0.085 0.000 2.555 12 S HA 0.010 4.479 4.470 -0.001 0.000 0.230 12 S C 1.420 175.955 174.600 -0.109 0.000 0.978 12 S CA 0.189 58.312 58.200 -0.128 0.000 0.934 12 S CB -0.536 62.567 63.200 -0.161 0.000 0.766 12 S HN 0.499 nan 8.310 nan 0.000 0.533 13 L N 0.585 121.775 121.223 -0.056 0.000 2.607 13 L HA 0.219 4.558 4.340 -0.001 0.000 0.228 13 L C -0.210 176.570 176.870 -0.150 0.000 1.123 13 L CA 0.018 54.815 54.840 -0.072 0.000 0.890 13 L CB -0.492 41.590 42.059 0.037 0.000 1.103 13 L HN 0.122 nan 8.230 nan 0.000 0.468 14 D N 0.177 120.503 120.400 -0.123 0.000 2.800 14 D HA -0.212 4.428 4.640 -0.001 0.000 0.232 14 D C 0.859 177.173 176.300 0.023 0.000 1.137 14 D CA 0.750 54.616 54.000 -0.223 0.000 0.718 14 D CB -0.917 39.746 40.800 -0.229 0.000 1.084 14 D HN 0.304 nan 8.370 nan 0.000 0.432 15 D N -0.727 119.720 120.400 0.077 0.000 2.182 15 D HA 0.019 4.659 4.640 -0.001 0.000 0.201 15 D C 1.018 177.367 176.300 0.081 0.000 0.986 15 D CA 1.818 55.917 54.000 0.166 0.000 0.847 15 D CB 0.312 41.172 40.800 0.100 0.000 0.942 15 D HN 0.545 nan 8.370 nan 0.000 0.467 16 A N -1.030 121.753 122.820 -0.061 0.000 2.586 16 A HA 0.536 4.855 4.320 -0.001 0.000 0.290 16 A C -1.935 175.521 177.584 -0.215 0.000 1.086 16 A CA -0.712 51.331 52.037 0.009 0.000 0.665 16 A CB 0.766 19.805 19.000 0.064 0.000 1.279 16 A HN -0.010 nan 8.150 nan 0.000 0.423 17 Y N -0.147 120.188 120.300 0.058 0.000 2.446 17 Y HA 0.677 5.226 4.550 -0.001 0.000 0.345 17 Y C 0.309 176.204 175.900 -0.008 0.000 0.984 17 Y CA -0.700 57.417 58.100 0.028 0.000 1.058 17 Y CB 1.773 40.261 38.460 0.046 0.000 1.220 17 Y HN 0.735 nan 8.280 nan 0.000 0.455 18 I N -0.721 119.897 120.570 0.081 0.000 2.603 18 I HA 0.894 5.064 4.170 -0.001 0.000 0.300 18 I C -0.832 175.224 176.117 -0.102 0.000 1.017 18 I CA -0.762 60.525 61.300 -0.022 0.000 1.098 18 I CB 2.436 40.418 38.000 -0.030 0.000 1.279 18 I HN 0.449 nan 8.210 nan 0.000 0.437 19 T N 4.047 118.455 114.554 -0.242 0.000 2.881 19 T HA 0.469 4.818 4.350 -0.001 0.000 0.290 19 T C -2.811 171.768 174.700 -0.202 0.000 1.000 19 T CA -1.181 60.709 62.100 -0.350 0.000 0.978 19 T CB 1.877 70.139 68.868 -1.010 0.000 0.997 19 T HN 0.471 nan 8.240 nan 0.000 0.443 20 P HA 0.405 nan 4.420 nan 0.000 0.276 20 P C -1.017 176.250 177.300 -0.054 0.000 1.230 20 P CA -0.385 62.675 63.100 -0.066 0.000 0.776 20 P CB 0.706 32.381 31.700 -0.042 0.000 0.888 21 V N 4.197 124.076 119.914 -0.058 0.000 2.588 21 V HA 0.258 4.377 4.120 -0.001 0.000 0.304 21 V C -0.132 175.908 176.094 -0.090 0.000 1.042 21 V CA -0.649 61.596 62.300 -0.091 0.000 0.877 21 V CB 1.838 33.581 31.823 -0.132 0.000 0.996 21 V HN 0.356 nan 8.190 nan 0.000 0.425 22 Q N 4.031 123.780 119.800 -0.084 0.000 2.296 22 Q HA 0.652 4.992 4.340 -0.001 0.000 0.257 22 Q C -0.824 175.130 176.000 -0.076 0.000 0.942 22 Q CA 0.238 56.006 55.803 -0.057 0.000 0.939 22 Q CB 1.486 30.208 28.738 -0.028 0.000 1.198 22 Q HN 0.652 nan 8.270 nan 0.000 0.429 23 I N 1.947 122.475 120.570 -0.071 0.000 2.436 23 I HA 0.755 4.924 4.170 -0.001 0.000 0.289 23 I C 0.521 176.640 176.117 0.004 0.000 1.010 23 I CA -0.608 60.626 61.300 -0.110 0.000 1.098 23 I CB 1.692 39.513 38.000 -0.299 0.000 1.266 23 I HN 0.698 nan 8.210 nan 0.000 0.434 24 G N 4.207 113.022 108.800 0.026 0.000 2.728 24 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.294 24 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.294 24 G C -0.634 174.302 174.900 0.060 0.000 1.342 24 G CA -0.846 44.311 45.100 0.095 0.000 0.866 24 G HN 0.590 nan 8.290 nan 0.000 0.534 25 T N 3.037 117.626 114.554 0.059 0.000 2.906 25 T HA 0.644 4.993 4.350 -0.001 0.000 0.302 25 T C -2.530 172.188 174.700 0.030 0.000 1.002 25 T CA -0.592 61.531 62.100 0.038 0.000 0.988 25 T CB 2.323 71.211 68.868 0.033 0.000 0.972 25 T HN 0.579 nan 8.240 nan 0.000 0.447 26 P HA 0.366 nan 4.420 nan 0.000 0.272 26 P C -0.486 176.833 177.300 0.030 0.000 1.240 26 P CA -0.576 62.537 63.100 0.023 0.000 0.791 26 P CB 0.382 32.091 31.700 0.016 0.000 0.978 27 A N 1.959 124.794 122.820 0.025 0.000 2.477 27 A HA 0.128 4.448 4.320 -0.001 0.000 0.246 27 A C 0.029 177.632 177.584 0.032 0.000 1.078 27 A CA 0.004 52.056 52.037 0.026 0.000 0.770 27 A CB -0.475 18.533 19.000 0.013 0.000 1.011 27 A HN 0.521 nan 8.150 nan 0.000 0.494 28 Q N 1.222 121.052 119.800 0.049 0.000 2.314 28 Q HA 0.394 4.734 4.340 -0.001 0.000 0.259 28 Q C -0.805 175.210 176.000 0.025 0.000 0.951 28 Q CA -0.247 55.589 55.803 0.056 0.000 0.909 28 Q CB 1.655 30.469 28.738 0.127 0.000 1.236 28 Q HN 0.680 nan 8.270 nan 0.000 0.444 29 T N 3.626 118.187 114.554 0.011 0.000 2.744 29 T HA 0.459 4.808 4.350 -0.001 0.000 0.291 29 T C -0.636 174.056 174.700 -0.012 0.000 0.957 29 T CA -0.400 61.694 62.100 -0.010 0.000 1.002 29 T CB 0.279 69.141 68.868 -0.010 0.000 0.919 29 T HN 0.212 nan 8.240 nan 0.000 0.468 30 L N 3.951 125.156 121.223 -0.031 0.000 2.354 30 L HA 0.496 4.835 4.340 -0.001 0.000 0.269 30 L C 0.086 176.926 176.870 -0.050 0.000 1.005 30 L CA -0.720 54.098 54.840 -0.035 0.000 0.819 30 L CB 1.670 43.706 42.059 -0.040 0.000 1.311 30 L HN 0.449 nan 8.230 nan 0.000 0.423 31 N N 3.279 121.949 118.700 -0.050 0.000 2.439 31 N HA 0.526 5.266 4.740 -0.001 0.000 0.249 31 N C -1.115 174.360 175.510 -0.059 0.000 1.003 31 N CA -0.176 52.841 53.050 -0.055 0.000 0.942 31 N CB 1.046 39.503 38.487 -0.049 0.000 1.115 31 N HN 0.394 nan 8.380 nan 0.000 0.505 32 L N 0.395 121.589 121.223 -0.049 0.000 2.330 32 L HA 0.426 4.766 4.340 -0.001 0.000 0.271 32 L C 0.250 177.135 176.870 0.025 0.000 1.013 32 L CA -1.048 53.770 54.840 -0.036 0.000 0.816 32 L CB 1.615 43.656 42.059 -0.031 0.000 1.287 32 L HN 0.242 nan 8.230 nan 0.000 0.435 33 D N 1.618 122.028 120.400 0.016 0.000 2.380 33 D HA 0.196 4.835 4.640 -0.001 0.000 0.230 33 D C -0.767 175.629 176.300 0.159 0.000 1.154 33 D CA -0.278 53.766 54.000 0.073 0.000 0.859 33 D CB 0.403 41.228 40.800 0.042 0.000 1.045 33 D HN 0.012 nan 8.370 nan 0.000 0.495 34 F N 2.548 122.395 119.950 -0.173 0.000 2.471 34 F HA 0.181 4.707 4.527 -0.001 0.000 0.365 34 F C 0.870 176.575 175.800 -0.159 0.000 1.095 34 F CA -0.781 57.036 58.000 -0.305 0.000 1.174 34 F CB 0.485 39.066 39.000 -0.698 0.000 1.105 34 F HN 0.237 nan 8.300 nan 0.000 0.535 35 D N 1.967 122.371 120.400 0.006 0.000 2.440 35 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 35 D C 0.777 177.124 176.300 0.078 0.000 1.180 35 D CA -0.363 53.682 54.000 0.076 0.000 0.894 35 D CB 0.919 41.782 40.800 0.105 0.000 1.111 35 D HN 0.502 nan 8.370 nan 0.000 0.544 36 T N 0.015 114.622 114.554 0.088 0.000 3.215 36 T HA 0.143 4.492 4.350 -0.001 0.000 0.254 36 T C 1.470 176.398 174.700 0.381 0.000 1.149 36 T CA 0.216 62.407 62.100 0.151 0.000 1.042 36 T CB 0.110 68.941 68.868 -0.061 0.000 0.966 36 T HN 0.307 nan 8.240 nan 0.000 0.534 37 G N 0.759 109.768 108.800 0.348 0.000 3.189 37 G HA2 0.444 4.404 3.960 -0.001 0.000 0.225 37 G HA3 0.444 4.404 3.960 -0.001 0.000 0.225 37 G C 0.260 175.477 174.900 0.528 0.000 1.159 37 G CA 0.103 45.471 45.100 0.448 0.000 0.763 37 G HN 0.792 nan 8.290 nan 0.000 0.549 38 S N -2.048 113.895 115.700 0.405 0.000 2.643 38 S HA 0.618 5.087 4.470 -0.001 0.000 0.270 38 S C -0.290 174.446 174.600 0.228 0.000 1.166 38 S CA -0.334 58.077 58.200 0.352 0.000 0.815 38 S CB 1.675 65.153 63.200 0.463 0.000 1.139 38 S HN -0.039 nan 8.310 nan 0.000 0.472 39 S N 0.123 115.927 115.700 0.173 0.000 2.952 39 S HA 0.401 4.871 4.470 -0.001 0.000 0.251 39 S C -1.454 173.179 174.600 0.056 0.000 1.021 39 S CA -0.419 57.840 58.200 0.098 0.000 1.067 39 S CB -0.095 63.157 63.200 0.086 0.000 1.002 39 S HN 0.687 nan 8.310 nan 0.000 0.574 40 D N 1.570 122.017 120.400 0.079 0.000 2.278 40 D HA 0.389 5.029 4.640 -0.001 0.000 0.245 40 D C -0.910 175.369 176.300 -0.034 0.000 1.052 40 D CA -0.317 53.693 54.000 0.017 0.000 0.834 40 D CB 1.497 42.329 40.800 0.052 0.000 1.194 40 D HN 0.107 nan 8.370 nan 0.000 0.481 41 L N 4.852 125.995 121.223 -0.134 0.000 2.264 41 L HA 0.482 4.822 4.340 -0.001 0.000 0.287 41 L C -1.134 175.602 176.870 -0.224 0.000 1.039 41 L CA -0.543 54.171 54.840 -0.211 0.000 0.829 41 L CB 0.080 42.011 42.059 -0.213 0.000 1.211 41 L HN 0.483 nan 8.230 nan 0.000 0.427 42 W N 5.934 127.033 121.300 -0.336 0.000 2.950 42 W HA 0.714 5.373 4.660 -0.001 0.000 0.340 42 W C -1.872 174.532 176.519 -0.191 0.000 1.139 42 W CA -1.028 56.069 57.345 -0.415 0.000 1.188 42 W CB 1.099 30.106 29.460 -0.755 0.000 1.426 42 W HN 0.275 nan 8.180 nan 0.000 0.531 43 V N -0.359 119.677 119.914 0.204 0.000 3.007 43 V HA 0.585 4.705 4.120 -0.001 0.000 0.311 43 V C -0.761 175.581 176.094 0.413 0.000 1.120 43 V CA -1.281 61.099 62.300 0.133 0.000 0.980 43 V CB 1.817 33.669 31.823 0.049 0.000 1.033 43 V HN 0.519 nan 8.190 nan 0.000 0.429 44 F N 2.675 122.773 119.950 0.246 0.000 2.553 44 F HA 0.579 5.105 4.527 -0.001 0.000 0.356 44 F C 1.181 177.115 175.800 0.224 0.000 1.142 44 F CA 1.689 59.847 58.000 0.264 0.000 1.322 44 F CB 1.188 40.295 39.000 0.179 0.000 1.126 44 F HN 1.039 nan 8.300 nan 0.000 0.599 45 S N -0.802 115.125 115.700 0.378 0.000 2.643 45 S HA 0.299 4.768 4.470 -0.001 0.000 0.270 45 S C 0.332 175.024 174.600 0.153 0.000 1.166 45 S CA -0.259 58.089 58.200 0.248 0.000 0.815 45 S CB 1.015 64.356 63.200 0.235 0.000 1.139 45 S HN 0.567 nan 8.310 nan 0.000 0.472 46 S N -0.022 115.708 115.700 0.051 0.000 2.469 46 S HA -0.064 4.406 4.470 -0.001 0.000 0.238 46 S C 0.978 175.608 174.600 0.050 0.000 0.998 46 S CA 1.098 59.315 58.200 0.028 0.000 0.957 46 S CB -0.766 62.410 63.200 -0.040 0.000 0.764 46 S HN 0.758 nan 8.310 nan 0.000 0.514 47 E N 1.166 121.411 120.200 0.074 0.000 2.371 47 E HA 0.039 4.389 4.350 -0.001 0.000 0.194 47 E C -0.064 176.586 176.600 0.083 0.000 1.012 47 E CA 0.349 56.800 56.400 0.085 0.000 0.860 47 E CB -0.079 29.695 29.700 0.122 0.000 0.811 47 E HN 0.432 nan 8.360 nan 0.000 0.502 48 T N 2.070 116.690 114.554 0.110 0.000 2.916 48 T HA 0.029 4.379 4.350 -0.001 0.000 0.303 48 T C 0.223 174.976 174.700 0.089 0.000 1.025 48 T CA -0.033 62.127 62.100 0.099 0.000 1.142 48 T CB 1.016 69.983 68.868 0.165 0.000 0.947 48 T HN -0.052 nan 8.240 nan 0.000 0.544 49 T N 3.546 118.134 114.554 0.056 0.000 2.765 49 T HA 0.070 4.419 4.350 -0.001 0.000 0.275 49 T C 1.628 176.376 174.700 0.081 0.000 1.007 49 T CA 0.162 62.293 62.100 0.052 0.000 1.175 49 T CB 0.222 69.108 68.868 0.030 0.000 0.993 49 T HN 0.738 nan 8.240 nan 0.000 0.510 50 A N 3.974 126.835 122.820 0.068 0.000 1.933 50 A HA -0.110 4.210 4.320 -0.001 0.000 0.218 50 A C 2.480 180.112 177.584 0.080 0.000 1.175 50 A CA 1.805 53.887 52.037 0.075 0.000 0.628 50 A CB -0.804 18.227 19.000 0.052 0.000 0.814 50 A HN 0.899 nan 8.150 nan 0.000 0.444 51 S N -0.295 115.445 115.700 0.066 0.000 2.469 51 S HA -0.115 4.354 4.470 -0.001 0.000 0.238 51 S C 1.237 175.891 174.600 0.090 0.000 0.998 51 S CA 1.349 59.588 58.200 0.065 0.000 0.957 51 S CB -0.326 62.902 63.200 0.048 0.000 0.764 51 S HN 0.693 nan 8.310 nan 0.000 0.514 52 E N 0.387 120.658 120.200 0.119 0.000 2.474 52 E HA 0.239 4.589 4.350 -0.001 0.000 0.195 52 E C -0.122 176.647 176.600 0.283 0.000 1.039 52 E CA -0.177 56.328 56.400 0.174 0.000 0.881 52 E CB 0.675 30.462 29.700 0.145 0.000 0.970 52 E HN 0.362 nan 8.360 nan 0.000 0.486 57 T N 2.102 116.579 114.554 -0.128 0.000 2.780 57 T HA 0.655 5.004 4.350 -0.001 0.000 0.294 57 T C 0.045 174.756 174.700 0.018 0.000 0.949 57 T CA -0.440 61.635 62.100 -0.042 0.000 1.074 57 T CB -0.141 68.712 68.868 -0.025 0.000 0.910 57 T HN 0.440 nan 8.240 nan 0.000 0.501 58 I N 0.774 121.383 120.570 0.064 0.000 2.607 58 I HA 0.608 4.777 4.170 -0.001 0.000 0.305 58 I C -0.633 175.582 176.117 0.163 0.000 0.995 58 I CA -1.411 59.978 61.300 0.149 0.000 1.148 58 I CB 1.138 39.221 38.000 0.139 0.000 1.323 58 I HN 0.432 nan 8.210 nan 0.000 0.461 59 Y N 3.615 123.948 120.300 0.056 0.000 2.316 59 Y HA 0.409 4.959 4.550 -0.001 0.000 0.331 59 Y C -0.425 175.467 175.900 -0.014 0.000 1.083 59 Y CA -0.338 57.766 58.100 0.008 0.000 1.206 59 Y CB 1.138 39.599 38.460 0.003 0.000 1.195 59 Y HN 0.630 nan 8.280 nan 0.000 0.497 60 T N 10.137 124.423 114.554 -0.445 0.000 2.947 60 T HA 0.206 4.555 4.350 -0.001 0.000 0.337 60 T C -1.944 172.291 174.700 -0.774 0.000 1.139 60 T CA -1.261 60.540 62.100 -0.498 0.000 0.992 60 T CB 1.101 69.838 68.868 -0.219 0.000 1.043 60 T HN 0.519 nan 8.240 nan 0.000 0.498 61 P HA -0.115 nan 4.420 nan 0.000 0.218 61 P C 1.594 178.643 177.300 -0.417 0.000 1.148 61 P CA 0.882 63.421 63.100 -0.935 0.000 0.822 61 P CB 0.034 30.974 31.700 -1.268 0.000 0.784 62 S N -1.239 114.285 115.700 -0.294 0.000 2.555 62 S HA 0.014 4.483 4.470 -0.001 0.000 0.230 62 S C 1.473 176.010 174.600 -0.104 0.000 0.978 62 S CA 0.513 58.631 58.200 -0.137 0.000 0.934 62 S CB -0.655 62.494 63.200 -0.085 0.000 0.766 62 S HN 0.071 nan 8.310 nan 0.000 0.533 63 K N 1.445 121.768 120.400 -0.129 0.000 2.372 63 K HA 0.277 4.597 4.320 -0.001 0.000 0.200 63 K C 0.229 176.800 176.600 -0.048 0.000 1.022 63 K CA 0.052 56.294 56.287 -0.075 0.000 1.125 63 K CB 0.610 33.068 32.500 -0.070 0.000 0.855 63 K HN 0.360 nan 8.250 nan 0.000 0.524 64 S N 1.417 117.082 115.700 -0.057 0.000 2.438 64 S HA 0.122 4.592 4.470 -0.001 0.000 0.316 64 S C 1.190 175.799 174.600 0.015 0.000 1.084 64 S CA -0.470 57.733 58.200 0.004 0.000 1.107 64 S CB 1.021 64.256 63.200 0.059 0.000 0.981 64 S HN 0.351 nan 8.310 nan 0.000 0.466 65 T N 1.175 115.743 114.554 0.023 0.000 3.007 65 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 65 T C 1.438 176.161 174.700 0.039 0.000 1.107 65 T CA 1.402 63.518 62.100 0.026 0.000 1.118 65 T CB -0.732 68.149 68.868 0.021 0.000 0.889 65 T HN 0.691 nan 8.240 nan 0.000 0.506 66 T N -0.558 114.027 114.554 0.050 0.000 3.086 66 T HA 0.610 4.960 4.350 -0.001 0.000 0.250 66 T C 0.831 175.583 174.700 0.088 0.000 1.074 66 T CA -0.065 62.071 62.100 0.060 0.000 0.988 66 T CB -0.157 68.743 68.868 0.053 0.000 0.988 66 T HN 0.572 nan 8.240 nan 0.000 0.530 67 A N 1.663 124.545 122.820 0.104 0.000 2.440 67 A HA 0.569 4.889 4.320 -0.001 0.000 0.251 67 A C 0.052 177.755 177.584 0.200 0.000 1.089 67 A CA -0.376 51.761 52.037 0.168 0.000 0.779 67 A CB 0.244 19.313 19.000 0.115 0.000 1.022 67 A HN 0.479 nan 8.150 nan 0.000 0.492 68 K N 1.430 121.983 120.400 0.255 0.000 2.443 68 K HA 0.435 4.755 4.320 -0.001 0.000 0.252 68 K C -1.155 175.559 176.600 0.191 0.000 0.933 68 K CA -0.721 55.683 56.287 0.196 0.000 0.792 68 K CB 2.197 34.758 32.500 0.102 0.000 1.185 68 K HN 0.581 nan 8.250 nan 0.000 0.425 69 L N 3.736 124.992 121.223 0.054 0.000 2.410 69 L HA 0.200 4.539 4.340 -0.001 0.000 0.273 69 L C -0.846 175.930 176.870 -0.158 0.000 1.152 69 L CA -0.269 54.399 54.840 -0.286 0.000 0.855 69 L CB 0.387 42.277 42.059 -0.281 0.000 1.129 69 L HN 0.527 nan 8.230 nan 0.000 0.463 70 L N 5.137 126.253 121.223 -0.178 0.000 2.312 70 L HA 0.303 4.643 4.340 -0.001 0.000 0.287 70 L C 0.327 177.146 176.870 -0.085 0.000 1.091 70 L CA 0.628 55.418 54.840 -0.083 0.000 0.846 70 L CB 0.315 42.348 42.059 -0.043 0.000 1.219 70 L HN 0.759 nan 8.230 nan 0.000 0.439 71 S N 3.769 119.431 115.700 -0.062 0.000 2.544 71 S HA 0.377 4.847 4.470 -0.001 0.000 0.290 71 S C 1.237 175.815 174.600 -0.036 0.000 1.276 71 S CA 0.720 58.889 58.200 -0.052 0.000 1.075 71 S CB -0.124 63.056 63.200 -0.034 0.000 0.849 71 S HN 1.219 nan 8.310 nan 0.000 0.494 72 G N 2.808 111.586 108.800 -0.037 0.000 2.148 72 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.254 72 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.254 72 G C 0.095 174.987 174.900 -0.013 0.000 0.981 72 G CA 0.075 45.161 45.100 -0.024 0.000 0.670 72 G HN 1.231 nan 8.290 nan 0.000 0.528 73 A N 0.031 122.845 122.820 -0.009 0.000 2.301 73 A HA 0.940 5.260 4.320 -0.001 0.000 0.312 73 A C 0.522 178.138 177.584 0.053 0.000 1.182 73 A CA 0.831 52.881 52.037 0.022 0.000 0.826 73 A CB 1.087 20.103 19.000 0.027 0.000 1.134 73 A HN 1.699 nan 8.150 nan 0.000 0.501 74 T N -0.773 113.825 114.554 0.073 0.000 2.838 74 T HA 0.854 5.204 4.350 -0.001 0.000 0.292 74 T C -0.788 174.021 174.700 0.182 0.000 1.113 74 T CA -0.692 61.456 62.100 0.079 0.000 1.008 74 T CB 1.594 70.440 68.868 -0.037 0.000 1.259 74 T HN 1.423 nan 8.240 nan 0.000 0.520 75 W N -0.329 120.938 121.300 -0.054 0.000 3.167 75 W HA 0.763 5.422 4.660 -0.001 0.000 0.324 75 W C -1.759 174.699 176.519 -0.102 0.000 1.230 75 W CA -1.152 56.154 57.345 -0.065 0.000 1.184 75 W CB 0.980 30.410 29.460 -0.050 0.000 1.414 75 W HN 1.003 nan 8.180 nan 0.000 0.551 76 S N 2.886 118.596 115.700 0.016 0.000 2.603 76 S HA 0.694 5.164 4.470 -0.001 0.000 0.274 76 S C -1.880 172.702 174.600 -0.030 0.000 1.168 76 S CA -0.526 57.563 58.200 -0.184 0.000 0.963 76 S CB 1.383 64.461 63.200 -0.204 0.000 1.078 76 S HN 0.611 nan 8.310 nan 0.000 0.477 77 I N 3.792 124.320 120.570 -0.070 0.000 2.769 77 I HA 0.752 4.921 4.170 -0.001 0.000 0.298 77 I C -0.848 175.147 176.117 -0.203 0.000 1.128 77 I CA -0.294 60.936 61.300 -0.118 0.000 1.031 77 I CB 2.259 40.192 38.000 -0.112 0.000 1.235 77 I HN 0.816 nan 8.210 nan 0.000 0.423 78 S N 4.567 120.123 115.700 -0.240 0.000 2.548 78 S HA 0.666 5.136 4.470 -0.001 0.000 0.286 78 S C -1.226 173.231 174.600 -0.238 0.000 1.098 78 S CA -0.635 57.471 58.200 -0.157 0.000 0.930 78 S CB 1.471 64.649 63.200 -0.036 0.000 1.070 78 S HN 0.504 nan 8.310 nan 0.000 0.480 79 Y N 0.340 120.742 120.300 0.171 0.000 2.596 79 Y HA 0.638 5.188 4.550 -0.001 0.000 0.326 79 Y C 1.799 177.766 175.900 0.111 0.000 1.167 79 Y CA -0.462 57.743 58.100 0.175 0.000 1.246 79 Y CB 0.796 39.395 38.460 0.233 0.000 1.347 79 Y HN 0.821 nan 8.280 nan 0.000 0.515 80 G N -0.217 108.747 108.800 0.273 0.000 2.448 80 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 80 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 80 G C 0.725 175.677 174.900 0.087 0.000 1.127 80 G CA 1.102 46.281 45.100 0.131 0.000 0.766 80 G HN 0.772 nan 8.290 nan 0.000 0.552 81 D N -1.096 119.369 120.400 0.108 0.000 2.349 81 D HA 0.261 4.900 4.640 -0.001 0.000 0.224 81 D C 1.695 178.029 176.300 0.056 0.000 1.029 81 D CA 0.653 54.686 54.000 0.056 0.000 0.879 81 D CB -0.379 40.440 40.800 0.031 0.000 0.906 81 D HN 0.436 nan 8.370 nan 0.000 0.528 82 G N -0.066 108.791 108.800 0.096 0.000 2.194 82 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.236 82 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.236 82 G C 0.455 175.415 174.900 0.100 0.000 0.987 82 G CA 0.262 45.409 45.100 0.077 0.000 0.635 82 G HN 0.805 nan 8.290 nan 0.000 0.520 83 S N 0.024 115.809 115.700 0.142 0.000 2.593 83 S HA 0.768 5.238 4.470 -0.001 0.000 0.269 83 S C 0.278 175.106 174.600 0.380 0.000 1.334 83 S CA 0.837 59.143 58.200 0.176 0.000 1.015 83 S CB 1.929 65.096 63.200 -0.055 0.000 0.912 83 S HN 2.053 nan 8.310 nan 0.000 0.541 84 S N -0.211 115.731 115.700 0.403 0.000 2.588 84 S HA 0.857 5.327 4.470 -0.001 0.000 0.269 84 S C -0.920 173.736 174.600 0.093 0.000 1.157 84 S CA -0.416 57.923 58.200 0.231 0.000 0.824 84 S CB 1.191 64.421 63.200 0.049 0.000 1.126 84 S HN 1.876 nan 8.310 nan 0.000 0.464 85 S N -0.263 115.314 115.700 -0.205 0.000 2.587 85 S HA 0.913 5.383 4.470 -0.001 0.000 0.269 85 S C -0.966 173.151 174.600 -0.805 0.000 1.154 85 S CA -0.284 57.590 58.200 -0.543 0.000 0.824 85 S CB 1.001 63.572 63.200 -1.048 0.000 1.118 85 S HN 2.250 nan 8.310 nan 0.000 0.462 86 S N -0.565 114.449 115.700 -1.144 0.000 2.588 86 S HA 1.005 5.474 4.470 -0.001 0.000 0.269 86 S C -0.086 173.587 174.600 -1.545 0.000 1.157 86 S CA -0.273 56.984 58.200 -1.570 0.000 0.824 86 S CB 0.967 63.686 63.200 -0.802 0.000 1.126 86 S HN 2.390 nan 8.310 nan 0.000 0.464 87 G N 0.757 108.529 108.800 -1.713 0.000 2.392 87 G HA2 0.516 4.476 3.960 -0.001 0.000 0.260 87 G HA3 0.516 4.476 3.960 -0.001 0.000 0.260 87 G C -2.201 172.527 174.900 -0.288 0.000 1.226 87 G CA 0.071 44.769 45.100 -0.670 0.000 0.913 87 G HN 1.064 nan 8.290 nan 0.000 0.483 88 D N -1.480 119.053 120.400 0.222 0.000 2.621 88 D HA 0.699 5.338 4.640 -0.001 0.000 0.255 88 D C -0.521 176.022 176.300 0.406 0.000 1.122 88 D CA -0.942 53.207 54.000 0.248 0.000 1.096 88 D CB 1.546 42.389 40.800 0.071 0.000 1.282 88 D HN 0.669 nan 8.370 nan 0.000 0.619 89 V N -0.163 119.841 119.914 0.151 0.000 2.638 89 V HA 0.419 4.538 4.120 -0.001 0.000 0.306 89 V C -1.305 174.743 176.094 -0.077 0.000 1.052 89 V CA -0.777 61.592 62.300 0.115 0.000 0.885 89 V CB 1.019 32.889 31.823 0.078 0.000 0.999 89 V HN 0.503 nan 8.190 nan 0.000 0.424 90 Y N 1.335 121.703 120.300 0.113 0.000 2.549 90 Y HA 0.703 5.253 4.550 -0.001 0.000 0.339 90 Y C 0.837 176.775 175.900 0.065 0.000 1.053 90 Y CA -0.747 57.418 58.100 0.108 0.000 1.105 90 Y CB 2.230 40.800 38.460 0.184 0.000 1.258 90 Y HN 0.730 nan 8.280 nan 0.000 0.478 91 T N -1.229 113.447 114.554 0.204 0.000 2.902 91 T HA 0.682 5.032 4.350 -0.001 0.000 0.283 91 T C -1.058 173.729 174.700 0.145 0.000 1.009 91 T CA -0.535 61.640 62.100 0.125 0.000 1.051 91 T CB 2.101 71.010 68.868 0.068 0.000 0.999 91 T HN 0.552 nan 8.240 nan 0.000 0.474 92 D N -0.273 120.177 120.400 0.083 0.000 2.692 92 D HA 0.323 4.963 4.640 -0.001 0.000 0.290 92 D C -1.000 175.318 176.300 0.030 0.000 1.281 92 D CA -0.396 53.648 54.000 0.073 0.000 0.804 92 D CB 2.111 42.966 40.800 0.092 0.000 1.331 92 D HN 0.594 nan 8.370 nan 0.000 0.432 93 T N 0.602 115.174 114.554 0.030 0.000 2.814 93 T HA 0.478 4.827 4.350 -0.001 0.000 0.297 93 T C -0.114 174.586 174.700 0.001 0.000 0.956 93 T CA -0.225 61.887 62.100 0.020 0.000 1.123 93 T CB 0.621 69.504 68.868 0.025 0.000 0.902 93 T HN 0.122 nan 8.240 nan 0.000 0.528 94 V N 3.333 123.260 119.914 0.021 0.000 2.588 94 V HA 0.535 4.654 4.120 -0.001 0.000 0.304 94 V C -0.258 175.877 176.094 0.068 0.000 1.042 94 V CA -0.808 61.492 62.300 -0.000 0.000 0.877 94 V CB 2.240 34.056 31.823 -0.013 0.000 0.996 94 V HN 0.942 nan 8.190 nan 0.000 0.425 95 S N 3.201 118.892 115.700 -0.014 0.000 2.532 95 S HA 0.743 5.212 4.470 -0.001 0.000 0.299 95 S C -0.684 173.858 174.600 -0.097 0.000 1.105 95 S CA -0.639 57.566 58.200 0.008 0.000 1.018 95 S CB 2.016 65.226 63.200 0.017 0.000 1.021 95 S HN 0.447 nan 8.310 nan 0.000 0.483 96 V N 2.145 122.005 119.914 -0.090 0.000 2.376 96 V HA 0.634 4.754 4.120 -0.001 0.000 0.287 96 V C 0.880 176.995 176.094 0.034 0.000 1.015 96 V CA -0.159 62.064 62.300 -0.129 0.000 0.834 96 V CB 0.720 32.294 31.823 -0.416 0.000 1.001 96 V HN 1.263 nan 8.190 nan 0.000 0.428 97 G N 3.655 112.495 108.800 0.066 0.000 2.225 97 G HA2 0.021 3.980 3.960 -0.001 0.000 0.267 97 G HA3 0.021 3.980 3.960 -0.001 0.000 0.267 97 G C 1.164 176.138 174.900 0.123 0.000 1.024 97 G CA 0.855 46.030 45.100 0.124 0.000 0.784 97 G HN 2.278 nan 8.290 nan 0.000 0.507 98 G N -2.182 106.669 108.800 0.085 0.000 2.194 98 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.236 98 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.236 98 G C 0.396 175.348 174.900 0.087 0.000 0.987 98 G CA 0.482 45.629 45.100 0.079 0.000 0.635 98 G HN 1.868 nan 8.290 nan 0.000 0.520 99 L N 2.809 124.099 121.223 0.110 0.000 2.257 99 L HA 0.771 5.110 4.340 -0.001 0.000 0.290 99 L C 0.057 176.995 176.870 0.114 0.000 1.044 99 L CA -0.097 54.809 54.840 0.111 0.000 0.810 99 L CB 1.343 43.484 42.059 0.136 0.000 1.193 99 L HN 0.080 nan 8.230 nan 0.000 0.425 100 T N 4.591 119.184 114.554 0.064 0.000 2.794 100 T HA 0.625 4.974 4.350 -0.001 0.000 0.280 100 T C -0.648 174.056 174.700 0.007 0.000 0.987 100 T CA -0.427 61.708 62.100 0.059 0.000 0.993 100 T CB 1.554 70.443 68.868 0.035 0.000 0.939 100 T HN 0.346 nan 8.240 nan 0.000 0.449 101 V N 3.823 123.750 119.914 0.022 0.000 2.487 101 V HA 0.521 4.641 4.120 -0.001 0.000 0.298 101 V C 0.588 176.678 176.094 -0.007 0.000 1.028 101 V CA -0.983 61.285 62.300 -0.053 0.000 0.860 101 V CB 1.790 33.514 31.823 -0.165 0.000 0.991 101 V HN 1.105 nan 8.190 nan 0.000 0.427 102 T N 0.561 115.104 114.554 -0.020 0.000 2.922 102 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 102 T C 1.038 175.733 174.700 -0.008 0.000 1.005 102 T CA 0.274 62.372 62.100 -0.003 0.000 1.061 102 T CB 1.472 70.339 68.868 -0.001 0.000 1.007 102 T HN 1.883 nan 8.240 nan 0.000 0.502 103 G N 0.925 109.730 108.800 0.007 0.000 2.160 103 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.251 103 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.251 103 G C -0.054 174.846 174.900 0.001 0.000 1.008 103 G CA 0.307 45.411 45.100 0.007 0.000 0.724 103 G HN 1.070 nan 8.290 nan 0.000 0.514 104 Q N 0.605 120.407 119.800 0.004 0.000 2.313 104 Q HA 0.658 4.997 4.340 -0.001 0.000 0.266 104 Q C 0.580 176.580 176.000 -0.001 0.000 0.989 104 Q CA 0.494 56.298 55.803 0.001 0.000 0.890 104 Q CB 0.844 29.599 28.738 0.028 0.000 1.200 104 Q HN 1.227 nan 8.270 nan 0.000 0.396 105 A N 4.349 127.162 122.820 -0.012 0.000 2.484 105 A HA 0.396 4.715 4.320 -0.001 0.000 0.268 105 A C -0.704 176.850 177.584 -0.050 0.000 1.114 105 A CA -0.393 51.634 52.037 -0.016 0.000 0.780 105 A CB 0.077 19.058 19.000 -0.032 0.000 1.061 105 A HN 0.553 nan 8.150 nan 0.000 0.505 106 V N 4.658 124.561 119.914 -0.019 0.000 2.334 106 V HA 0.181 4.301 4.120 -0.001 0.000 0.281 106 V C 0.055 176.148 176.094 -0.001 0.000 1.016 106 V CA -0.446 61.809 62.300 -0.074 0.000 0.832 106 V CB 1.011 32.733 31.823 -0.169 0.000 0.999 106 V HN 0.959 nan 8.190 nan 0.000 0.439 107 E N 2.629 122.733 120.200 -0.160 0.000 2.180 107 E HA 0.275 4.625 4.350 -0.001 0.000 0.283 107 E C -0.040 176.611 176.600 0.085 0.000 1.061 107 E CA -0.059 56.152 56.400 -0.316 0.000 0.861 107 E CB 1.235 30.173 29.700 -1.270 0.000 1.056 107 E HN 0.579 nan 8.360 nan 0.000 0.407 108 S N 2.676 118.652 115.700 0.460 0.000 2.452 108 S HA 0.423 4.892 4.470 -0.001 0.000 0.284 108 S C -0.167 174.814 174.600 0.634 0.000 1.171 108 S CA -0.748 57.777 58.200 0.541 0.000 1.064 108 S CB 0.515 64.040 63.200 0.543 0.000 0.967 108 S HN 0.563 nan 8.310 nan 0.000 0.484 109 A N 5.289 128.429 122.820 0.532 0.000 2.451 109 A HA 0.326 4.645 4.320 -0.001 0.000 0.266 109 A C 1.077 178.701 177.584 0.067 0.000 1.119 109 A CA -0.222 51.967 52.037 0.254 0.000 0.786 109 A CB 0.194 19.241 19.000 0.079 0.000 1.061 109 A HN 0.997 nan 8.150 nan 0.000 0.503 110 K N 1.176 121.527 120.400 -0.082 0.000 2.211 110 K HA 0.045 4.364 4.320 -0.001 0.000 0.201 110 K C -0.029 176.509 176.600 -0.103 0.000 1.052 110 K CA 0.974 57.218 56.287 -0.072 0.000 0.973 110 K CB 0.129 32.565 32.500 -0.107 0.000 0.766 110 K HN 0.679 nan 8.250 nan 0.000 0.466 111 K N 0.821 121.103 120.400 -0.196 0.000 2.498 111 K HA 0.329 4.648 4.320 -0.001 0.000 0.254 111 K C -1.184 175.271 176.600 -0.242 0.000 0.933 111 K CA -0.725 55.460 56.287 -0.169 0.000 0.806 111 K CB 2.939 35.342 32.500 -0.162 0.000 1.301 111 K HN -0.151 nan 8.250 nan 0.000 0.432 112 V N -1.497 118.332 119.914 -0.142 0.000 2.962 112 V HA 0.635 4.754 4.120 -0.001 0.000 0.313 112 V C -0.005 176.144 176.094 0.092 0.000 1.099 112 V CA -0.916 61.322 62.300 -0.104 0.000 0.971 112 V CB 1.657 33.382 31.823 -0.163 0.000 1.028 112 V HN 0.898 nan 8.190 nan 0.000 0.430 113 S N 2.036 117.877 115.700 0.235 0.000 2.624 113 S HA 0.278 4.747 4.470 -0.001 0.000 0.263 113 S C 1.165 175.886 174.600 0.202 0.000 1.287 113 S CA 0.325 58.639 58.200 0.191 0.000 0.990 113 S CB 1.053 64.359 63.200 0.176 0.000 0.950 113 S HN 1.033 nan 8.310 nan 0.000 0.561 114 S N 1.433 117.200 115.700 0.112 0.000 2.383 114 S HA -0.146 4.324 4.470 -0.001 0.000 0.229 114 S C 2.302 176.953 174.600 0.085 0.000 1.030 114 S CA 1.524 59.783 58.200 0.097 0.000 1.002 114 S CB -0.905 62.327 63.200 0.052 0.000 0.829 114 S HN 0.931 nan 8.310 nan 0.000 0.467 115 S N 1.336 117.037 115.700 0.002 0.000 2.383 115 S HA -0.103 4.366 4.470 -0.001 0.000 0.229 115 S C 1.567 176.135 174.600 -0.055 0.000 1.030 115 S CA 1.094 59.237 58.200 -0.094 0.000 1.002 115 S CB -0.778 62.275 63.200 -0.245 0.000 0.829 115 S HN 0.399 nan 8.310 nan 0.000 0.467 116 F N 2.609 122.692 119.950 0.223 0.000 2.113 116 F HA 0.014 4.541 4.527 -0.001 0.000 0.297 116 F C 3.026 179.083 175.800 0.427 0.000 1.103 116 F CA 1.243 59.462 58.000 0.365 0.000 1.248 116 F CB -1.553 37.708 39.000 0.435 0.000 0.999 116 F HN 0.155 nan 8.300 nan 0.000 0.475 117 T N -0.373 114.497 114.554 0.526 0.000 2.699 117 T HA -0.237 4.113 4.350 -0.001 0.000 0.268 117 T C 1.682 176.507 174.700 0.207 0.000 1.036 117 T CA 1.861 64.187 62.100 0.377 0.000 1.147 117 T CB -0.417 68.606 68.868 0.258 0.000 0.862 117 T HN 0.318 nan 8.240 nan 0.000 0.446 118 E N 0.575 120.867 120.200 0.153 0.000 2.347 118 E HA -0.040 4.309 4.350 -0.001 0.000 0.196 118 E C 0.439 177.078 176.600 0.064 0.000 1.008 118 E CA 0.288 56.737 56.400 0.081 0.000 0.852 118 E CB 0.106 29.836 29.700 0.049 0.000 0.783 118 E HN 0.264 nan 8.360 nan 0.000 0.505 119 D N 0.063 120.521 120.400 0.097 0.000 2.485 119 D HA 0.027 4.667 4.640 -0.001 0.000 0.221 119 D C 0.743 177.070 176.300 0.045 0.000 1.112 119 D CA -0.202 53.841 54.000 0.072 0.000 0.911 119 D CB 0.731 41.590 40.800 0.099 0.000 1.019 119 D HN -0.055 nan 8.370 nan 0.000 0.516 120 S N 1.254 116.953 115.700 -0.001 0.000 2.515 120 S HA -0.155 4.314 4.470 -0.001 0.000 0.231 120 S C 1.643 176.206 174.600 -0.061 0.000 0.987 120 S CA 1.168 59.338 58.200 -0.050 0.000 0.936 120 S CB -0.412 62.762 63.200 -0.042 0.000 0.766 120 S HN 0.473 nan 8.310 nan 0.000 0.528 121 T N -0.790 113.748 114.554 -0.026 0.000 3.065 121 T HA 0.393 4.742 4.350 -0.001 0.000 0.252 121 T C 0.485 175.172 174.700 -0.021 0.000 1.099 121 T CA -0.193 61.889 62.100 -0.029 0.000 1.063 121 T CB -0.492 68.363 68.868 -0.022 0.000 0.948 121 T HN 0.425 nan 8.240 nan 0.000 0.506 122 I N 2.353 122.928 120.570 0.009 0.000 2.355 122 I HA 0.333 4.503 4.170 -0.001 0.000 0.288 122 I C -0.113 176.024 176.117 0.032 0.000 0.999 122 I CA -0.756 60.565 61.300 0.035 0.000 1.163 122 I CB 1.816 39.883 38.000 0.111 0.000 1.316 122 I HN -0.039 nan 8.210 nan 0.000 0.454 123 D N 4.948 125.337 120.400 -0.019 0.000 2.339 123 D HA 0.267 4.906 4.640 -0.001 0.000 0.217 123 D C 0.798 177.130 176.300 0.055 0.000 1.050 123 D CA 0.448 54.455 54.000 0.012 0.000 0.856 123 D CB 1.077 41.860 40.800 -0.028 0.000 0.922 123 D HN 0.776 nan 8.370 nan 0.000 0.518 124 G N -0.259 108.418 108.800 -0.205 0.000 2.343 124 G HA2 0.316 4.276 3.960 -0.001 0.000 0.289 124 G HA3 0.316 4.276 3.960 -0.001 0.000 0.289 124 G C -2.184 172.314 174.900 -0.670 0.000 1.295 124 G CA -0.917 43.728 45.100 -0.759 0.000 0.869 124 G HN 0.001 nan 8.290 nan 0.000 0.522 125 L N -0.218 120.447 121.223 -0.929 0.000 2.362 125 L HA 0.791 5.130 4.340 -0.001 0.000 0.271 125 L C -0.396 176.236 176.870 -0.398 0.000 1.002 125 L CA -0.639 53.887 54.840 -0.524 0.000 0.818 125 L CB 1.924 43.718 42.059 -0.441 0.000 1.298 125 L HN 0.647 nan 8.230 nan 0.000 0.420 126 L N 2.109 123.166 121.223 -0.277 0.000 2.318 126 L HA 0.760 5.099 4.340 -0.001 0.000 0.277 126 L C 0.230 176.910 176.870 -0.316 0.000 1.008 126 L CA -0.228 54.376 54.840 -0.392 0.000 0.846 126 L CB 1.132 42.759 42.059 -0.720 0.000 1.220 126 L HN 0.697 nan 8.230 nan 0.000 0.423 127 G N 4.508 113.202 108.800 -0.177 0.000 2.415 127 G HA2 0.466 4.425 3.960 -0.001 0.000 0.269 127 G HA3 0.466 4.425 3.960 -0.001 0.000 0.269 127 G C -0.006 174.834 174.900 -0.099 0.000 1.209 127 G CA -0.392 44.670 45.100 -0.063 0.000 0.835 127 G HN 0.706 nan 8.290 nan 0.000 0.534 128 L N 1.439 122.633 121.223 -0.049 0.000 3.333 128 L HA 0.316 4.655 4.340 -0.001 0.000 0.299 128 L C 1.445 178.445 176.870 0.216 0.000 1.256 128 L CA -0.290 54.519 54.840 -0.052 0.000 1.037 128 L CB 0.244 42.076 42.059 -0.378 0.000 1.423 128 L HN 0.633 nan 8.230 nan 0.000 0.605 129 A N -0.125 122.836 122.820 0.234 0.000 2.336 129 A HA 0.570 4.889 4.320 -0.001 0.000 0.278 129 A C -0.335 177.220 177.584 -0.047 0.000 1.371 129 A CA -0.137 52.058 52.037 0.263 0.000 0.842 129 A CB 0.073 19.305 19.000 0.386 0.000 1.363 129 A HN 0.057 nan 8.150 nan 0.000 0.517 130 F N -0.566 119.415 119.950 0.050 0.000 2.382 130 F HA 0.257 4.783 4.527 -0.001 0.000 0.331 130 F C 1.744 177.545 175.800 0.002 0.000 1.121 130 F CA 0.449 58.442 58.000 -0.012 0.000 1.183 130 F CB 1.102 40.022 39.000 -0.134 0.000 1.207 130 F HN 0.411 nan 8.300 nan 0.000 0.555 131 S N -0.212 115.582 115.700 0.156 0.000 2.507 131 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 131 S C 2.112 176.747 174.600 0.058 0.000 0.988 131 S CA 1.169 59.416 58.200 0.079 0.000 0.944 131 S CB -0.338 62.894 63.200 0.053 0.000 0.762 131 S HN 0.847 nan 8.310 nan 0.000 0.526 132 T N 1.609 116.201 114.554 0.063 0.000 2.977 132 T HA 0.067 4.416 4.350 -0.001 0.000 0.271 132 T C 1.178 175.876 174.700 -0.004 0.000 1.105 132 T CA 0.758 62.867 62.100 0.015 0.000 1.116 132 T CB -0.326 68.535 68.868 -0.011 0.000 0.878 132 T HN 0.350 nan 8.240 nan 0.000 0.509 133 L N 0.778 122.004 121.223 0.005 0.000 2.592 133 L HA 0.277 4.616 4.340 -0.001 0.000 0.227 133 L C 0.935 177.819 176.870 0.023 0.000 1.127 133 L CA -0.382 54.451 54.840 -0.012 0.000 0.884 133 L CB -0.349 41.691 42.059 -0.031 0.000 1.065 133 L HN 0.187 nan 8.230 nan 0.000 0.457 134 N N 0.328 119.047 118.700 0.031 0.000 2.454 134 N HA -0.080 4.660 4.740 -0.001 0.000 0.254 134 N C 1.206 176.739 175.510 0.038 0.000 1.228 134 N CA 0.514 53.584 53.050 0.034 0.000 0.900 134 N CB 0.879 39.379 38.487 0.022 0.000 1.089 134 N HN 0.057 nan 8.380 nan 0.000 0.449 135 T N -0.294 114.296 114.554 0.060 0.000 3.086 135 T HA 0.147 4.497 4.350 -0.001 0.000 0.250 135 T C 0.311 175.083 174.700 0.121 0.000 1.074 135 T CA -0.422 61.729 62.100 0.086 0.000 0.988 135 T CB -0.325 68.613 68.868 0.116 0.000 0.988 135 T HN 0.139 nan 8.240 nan 0.000 0.530 136 V N 2.289 122.265 119.914 0.104 0.000 2.655 136 V HA 0.422 4.541 4.120 -0.001 0.000 0.300 136 V C 0.556 176.692 176.094 0.071 0.000 1.044 136 V CA -0.208 62.162 62.300 0.116 0.000 1.095 136 V CB 1.052 32.916 31.823 0.069 0.000 0.952 136 V HN 0.525 nan 8.190 nan 0.000 0.485 137 S N 5.029 120.770 115.700 0.070 0.000 2.542 137 S HA 0.620 5.089 4.470 -0.001 0.000 0.293 137 S C -1.808 172.808 174.600 0.027 0.000 1.089 137 S CA -1.390 56.832 58.200 0.036 0.000 0.961 137 S CB 2.214 65.428 63.200 0.024 0.000 1.062 137 S HN 0.613 nan 8.310 nan 0.000 0.483 138 P HA 0.148 nan 4.420 nan 0.000 0.235 138 P C 0.003 177.308 177.300 0.008 0.000 1.177 138 P CA 0.442 63.547 63.100 0.008 0.000 0.785 138 P CB -0.021 31.680 31.700 0.001 0.000 0.885 139 T N 1.640 116.200 114.554 0.010 0.000 2.758 139 T HA 0.245 4.595 4.350 -0.001 0.000 0.285 139 T C 0.044 174.751 174.700 0.012 0.000 0.981 139 T CA -0.340 61.765 62.100 0.007 0.000 0.965 139 T CB 1.108 69.978 68.868 0.003 0.000 0.927 139 T HN 0.004 nan 8.240 nan 0.000 0.448 140 Q N 2.335 122.141 119.800 0.011 0.000 2.421 140 Q HA 0.177 4.517 4.340 -0.001 0.000 0.255 140 Q C 0.014 176.018 176.000 0.006 0.000 1.013 140 Q CA -0.345 55.466 55.803 0.013 0.000 0.895 140 Q CB 0.579 29.324 28.738 0.011 0.000 1.271 140 Q HN 0.418 nan 8.270 nan 0.000 0.460 141 Q N 1.510 121.311 119.800 0.003 0.000 2.266 141 Q HA 0.334 4.673 4.340 -0.001 0.000 0.261 141 Q C -0.767 175.229 176.000 -0.007 0.000 0.985 141 Q CA -0.447 55.352 55.803 -0.007 0.000 0.873 141 Q CB 1.472 30.200 28.738 -0.017 0.000 1.306 141 Q HN 0.373 nan 8.270 nan 0.000 0.447 142 K N 1.043 121.435 120.400 -0.014 0.000 2.237 142 K HA 0.193 4.512 4.320 -0.001 0.000 0.270 142 K C 0.461 177.052 176.600 -0.014 0.000 1.015 142 K CA -0.114 56.164 56.287 -0.015 0.000 0.949 142 K CB 0.530 33.011 32.500 -0.033 0.000 0.976 142 K HN 0.694 nan 8.250 nan 0.000 0.472 143 T N -0.926 113.629 114.554 0.002 0.000 2.766 143 T HA 0.012 4.361 4.350 -0.001 0.000 0.295 143 T C 1.099 175.814 174.700 0.025 0.000 1.024 143 T CA -0.490 61.622 62.100 0.020 0.000 1.018 143 T CB 0.298 69.198 68.868 0.053 0.000 1.002 143 T HN 0.520 nan 8.240 nan 0.000 0.532 144 F N 0.908 120.784 119.950 -0.122 0.000 2.120 144 F HA -0.063 4.463 4.527 -0.001 0.000 0.300 144 F C 1.763 177.535 175.800 -0.046 0.000 1.095 144 F CA 1.429 59.337 58.000 -0.153 0.000 1.249 144 F CB -0.513 38.308 39.000 -0.298 0.000 0.995 144 F HN 0.635 nan 8.300 nan 0.000 0.480 145 F N 1.425 121.306 119.950 -0.115 0.000 2.146 145 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 145 F C 2.124 177.878 175.800 -0.077 0.000 1.096 145 F CA 1.895 59.851 58.000 -0.074 0.000 1.275 145 F CB -1.070 37.989 39.000 0.099 0.000 1.008 145 F HN -0.070 nan 8.300 nan 0.000 0.480 146 D N 0.126 120.405 120.400 -0.202 0.000 2.123 146 D HA -0.195 4.444 4.640 -0.001 0.000 0.196 146 D C 1.896 178.060 176.300 -0.227 0.000 0.992 146 D CA 1.650 55.503 54.000 -0.245 0.000 0.833 146 D CB -0.582 40.156 40.800 -0.103 0.000 0.954 146 D HN 0.431 nan 8.370 nan 0.000 0.455 147 N N -0.313 118.260 118.700 -0.213 0.000 2.331 147 N HA -0.028 4.712 4.740 -0.001 0.000 0.180 147 N C 1.474 176.824 175.510 -0.267 0.000 1.019 147 N CA 0.800 53.721 53.050 -0.214 0.000 0.881 147 N CB 0.131 38.498 38.487 -0.199 0.000 0.972 147 N HN 0.079 nan 8.380 nan 0.000 0.435 148 A N 0.829 123.428 122.820 -0.369 0.000 2.123 148 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 148 A C 1.868 179.348 177.584 -0.173 0.000 1.152 148 A CA 0.596 52.438 52.037 -0.325 0.000 0.728 148 A CB 0.000 18.714 19.000 -0.478 0.000 0.814 148 A HN 0.101 nan 8.150 nan 0.000 0.464 149 K N 0.076 120.346 120.400 -0.216 0.000 2.103 149 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 149 K C 2.169 178.723 176.600 -0.077 0.000 1.048 149 K CA 1.159 57.345 56.287 -0.168 0.000 0.930 149 K CB -0.275 32.060 32.500 -0.275 0.000 0.716 149 K HN 0.452 nan 8.250 nan 0.000 0.444 150 A N 0.631 123.401 122.820 -0.083 0.000 1.972 150 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 150 A C 2.007 179.577 177.584 -0.023 0.000 1.169 150 A CA 1.825 53.834 52.037 -0.046 0.000 0.635 150 A CB -0.207 18.763 19.000 -0.050 0.000 0.810 150 A HN 0.185 nan 8.150 nan 0.000 0.446 151 S N -0.844 114.841 115.700 -0.025 0.000 2.486 151 S HA 0.267 4.736 4.470 -0.001 0.000 0.220 151 S C 0.595 175.217 174.600 0.036 0.000 1.011 151 S CA -0.331 57.868 58.200 -0.002 0.000 0.921 151 S CB -0.195 62.994 63.200 -0.019 0.000 0.785 151 S HN 0.444 nan 8.310 nan 0.000 0.517 152 L N 2.495 123.752 121.223 0.058 0.000 2.456 152 L HA 0.087 4.427 4.340 -0.001 0.000 0.272 152 L C 1.077 178.022 176.870 0.125 0.000 1.189 152 L CA -0.446 54.471 54.840 0.129 0.000 0.846 152 L CB 0.353 42.533 42.059 0.201 0.000 1.111 152 L HN 0.035 nan 8.230 nan 0.000 0.475 153 D N 0.189 120.679 120.400 0.151 0.000 2.149 153 D HA -0.102 4.538 4.640 -0.001 0.000 0.198 153 D C 0.654 177.037 176.300 0.139 0.000 0.990 153 D CA 1.152 55.232 54.000 0.133 0.000 0.839 153 D CB 0.223 41.110 40.800 0.145 0.000 0.948 153 D HN 0.393 nan 8.370 nan 0.000 0.460 154 S N -1.176 114.631 115.700 0.178 0.000 2.536 154 S HA 0.379 4.849 4.470 -0.001 0.000 0.271 154 S C -2.793 171.936 174.600 0.215 0.000 1.134 154 S CA -1.345 56.956 58.200 0.169 0.000 0.897 154 S CB 2.111 65.411 63.200 0.168 0.000 1.094 154 S HN -0.240 nan 8.310 nan 0.000 0.473 155 P HA 0.255 nan 4.420 nan 0.000 0.225 155 P C -0.459 177.119 177.300 0.464 0.000 1.813 155 P CA -0.108 63.156 63.100 0.273 0.000 1.013 155 P CB -0.441 31.348 31.700 0.148 0.000 1.961 156 V N 0.412 120.610 119.914 0.474 0.000 3.007 156 V HA 0.878 4.998 4.120 -0.001 0.000 0.311 156 V C -1.123 175.071 176.094 0.167 0.000 1.120 156 V CA -1.436 61.035 62.300 0.285 0.000 0.980 156 V CB 2.332 34.236 31.823 0.136 0.000 1.033 156 V HN 0.153 nan 8.190 nan 0.000 0.429 157 F N 0.581 120.320 119.950 -0.350 0.000 2.603 157 F HA 0.989 5.515 4.527 -0.001 0.000 0.317 157 F C -0.266 175.257 175.800 -0.462 0.000 1.066 157 F CA -0.197 57.442 58.000 -0.601 0.000 0.941 157 F CB 1.770 40.050 39.000 -1.199 0.000 1.291 157 F HN 0.876 nan 8.300 nan 0.000 0.472 158 T N -0.093 114.252 114.554 -0.349 0.000 2.887 158 T HA 0.868 5.217 4.350 -0.001 0.000 0.288 158 T C -0.955 173.530 174.700 -0.357 0.000 1.021 158 T CA -0.626 61.170 62.100 -0.506 0.000 1.000 158 T CB 1.528 70.003 68.868 -0.655 0.000 1.034 158 T HN 1.288 nan 8.240 nan 0.000 0.467 159 A N 1.692 124.225 122.820 -0.478 0.000 2.318 159 A HA 0.666 4.985 4.320 -0.001 0.000 0.317 159 A C -0.730 176.514 177.584 -0.567 0.000 1.159 159 A CA -0.650 51.076 52.037 -0.519 0.000 0.799 159 A CB 1.044 19.902 19.000 -0.237 0.000 1.194 159 A HN 0.830 nan 8.150 nan 0.000 0.479 160 D N 3.281 123.381 120.400 -0.499 0.000 2.412 160 D HA 0.386 5.025 4.640 -0.001 0.000 0.276 160 D C -0.770 175.360 176.300 -0.284 0.000 1.196 160 D CA -0.038 53.813 54.000 -0.247 0.000 0.905 160 D CB 0.120 40.907 40.800 -0.022 0.000 1.081 160 D HN 0.447 nan 8.370 nan 0.000 0.502 161 L N 1.364 122.395 121.223 -0.320 0.000 2.350 161 L HA 0.623 4.962 4.340 -0.001 0.000 0.275 161 L C 1.389 178.172 176.870 -0.146 0.000 1.099 161 L CA -0.821 53.776 54.840 -0.405 0.000 0.808 161 L CB 1.538 43.218 42.059 -0.630 0.000 1.149 161 L HN 0.228 nan 8.230 nan 0.000 0.442 162 G N 0.672 109.446 108.800 -0.044 0.000 2.451 162 G HA2 0.279 4.238 3.960 -0.001 0.000 0.303 162 G HA3 0.279 4.238 3.960 -0.001 0.000 0.303 162 G C -1.500 173.456 174.900 0.095 0.000 1.166 162 G CA -0.302 44.839 45.100 0.068 0.000 0.884 162 G HN 0.504 nan 8.290 nan 0.000 0.514 163 Y N 1.842 122.055 120.300 -0.145 0.000 2.477 163 Y HA 0.268 4.818 4.550 -0.001 0.000 0.349 163 Y C 0.720 176.482 175.900 -0.230 0.000 0.977 163 Y CA -0.580 57.279 58.100 -0.401 0.000 1.214 163 Y CB -0.435 37.615 38.460 -0.683 0.000 1.124 163 Y HN 0.781 nan 8.280 nan 0.000 0.521 164 H N 2.570 121.362 119.070 -0.463 0.000 2.741 164 H HA -0.182 4.374 4.556 -0.001 0.000 0.305 164 H C -0.498 174.711 175.328 -0.197 0.000 1.169 164 H CA 0.848 56.647 56.048 -0.415 0.000 1.144 164 H CB -1.458 27.936 29.762 -0.613 0.000 1.397 164 H HN 0.724 nan 8.280 nan 0.000 0.409 165 A N -0.922 121.893 122.820 -0.009 0.000 2.608 165 A HA 0.655 4.975 4.320 -0.001 0.000 0.292 165 A C -2.697 174.928 177.584 0.069 0.000 1.066 165 A CA -1.364 50.691 52.037 0.031 0.000 0.676 165 A CB 1.623 20.651 19.000 0.046 0.000 1.277 165 A HN -0.041 nan 8.150 nan 0.000 0.413 166 P HA 0.486 nan 4.420 nan 0.000 0.272 166 P C 0.378 177.705 177.300 0.045 0.000 1.230 166 P CA 0.378 63.515 63.100 0.062 0.000 0.788 166 P CB 1.047 32.769 31.700 0.037 0.000 0.949 167 G N -0.378 108.430 108.800 0.013 0.000 3.135 167 G HA2 0.678 4.638 3.960 -0.001 0.000 0.278 167 G HA3 0.678 4.638 3.960 -0.001 0.000 0.278 167 G C -1.545 173.307 174.900 -0.081 0.000 1.302 167 G CA -0.507 44.558 45.100 -0.057 0.000 0.880 167 G HN 0.406 nan 8.290 nan 0.000 0.574 168 T N -0.200 114.259 114.554 -0.158 0.000 2.916 168 T HA 0.495 4.845 4.350 -0.001 0.000 0.298 168 T C -1.821 172.720 174.700 -0.266 0.000 1.031 168 T CA -0.148 61.886 62.100 -0.110 0.000 0.993 168 T CB 1.498 70.365 68.868 -0.003 0.000 1.045 168 T HN 0.307 nan 8.240 nan 0.000 0.454 169 Y N 2.229 122.502 120.300 -0.045 0.000 2.331 169 Y HA 0.439 4.988 4.550 -0.001 0.000 0.338 169 Y C 0.709 176.613 175.900 0.007 0.000 0.976 169 Y CA -0.646 57.422 58.100 -0.053 0.000 1.137 169 Y CB 1.048 39.530 38.460 0.038 0.000 1.172 169 Y HN 0.576 nan 8.280 nan 0.000 0.478 170 N N 3.147 121.837 118.700 -0.017 0.000 2.361 170 N HA 0.534 5.274 4.740 -0.001 0.000 0.302 170 N C -1.757 173.650 175.510 -0.172 0.000 1.074 170 N CA -0.681 52.345 53.050 -0.040 0.000 0.850 170 N CB 1.441 39.661 38.487 -0.445 0.000 1.228 170 N HN 0.295 nan 8.380 nan 0.000 0.491 171 F N 0.664 120.745 119.950 0.217 0.000 2.449 171 F HA 0.478 5.004 4.527 -0.001 0.000 0.342 171 F C 1.132 177.142 175.800 0.349 0.000 1.127 171 F CA -0.290 57.878 58.000 0.280 0.000 0.975 171 F CB 1.878 41.062 39.000 0.307 0.000 1.146 171 F HN 0.722 nan 8.300 nan 0.000 0.444 172 G N 2.752 111.809 108.800 0.428 0.000 2.176 172 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.232 172 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.232 172 G C -0.418 174.755 174.900 0.455 0.000 0.986 172 G CA 0.106 45.461 45.100 0.426 0.000 0.643 172 G HN 0.971 nan 8.290 nan 0.000 0.522 173 F N -1.397 118.660 119.950 0.180 0.000 2.693 173 F HA 0.788 5.314 4.527 -0.001 0.000 0.309 173 F C -1.055 174.847 175.800 0.169 0.000 1.129 173 F CA -2.565 55.528 58.000 0.155 0.000 0.948 173 F CB 0.837 39.920 39.000 0.140 0.000 1.315 173 F HN 0.023 nan 8.300 nan 0.000 0.447 174 I N 2.407 123.071 120.570 0.157 0.000 2.330 174 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 174 I C -0.765 175.481 176.117 0.216 0.000 1.001 174 I CA -0.505 60.873 61.300 0.130 0.000 1.193 174 I CB 1.221 39.345 38.000 0.207 0.000 1.345 174 I HN 0.553 nan 8.210 nan 0.000 0.461 175 D N 4.978 125.461 120.400 0.139 0.000 2.359 175 D HA 0.011 4.650 4.640 -0.001 0.000 0.250 175 D C 1.438 177.724 176.300 -0.023 0.000 1.264 175 D CA -0.081 54.017 54.000 0.163 0.000 0.911 175 D CB 1.018 41.916 40.800 0.162 0.000 1.056 175 D HN 0.661 nan 8.370 nan 0.000 0.499 176 T N -0.483 114.044 114.554 -0.045 0.000 3.051 176 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 176 T C 1.611 175.990 174.700 -0.534 0.000 1.127 176 T CA 1.296 63.200 62.100 -0.327 0.000 1.107 176 T CB -0.372 68.394 68.868 -0.171 0.000 0.898 176 T HN 0.377 nan 8.240 nan 0.000 0.517 177 T N -1.471 112.904 114.554 -0.300 0.000 3.088 177 T HA 0.445 4.794 4.350 -0.001 0.000 0.259 177 T C 1.948 176.478 174.700 -0.283 0.000 1.122 177 T CA 0.360 62.304 62.100 -0.259 0.000 1.095 177 T CB -0.306 68.491 68.868 -0.117 0.000 0.930 177 T HN 0.451 nan 8.240 nan 0.000 0.508 178 A N 0.378 122.993 122.820 -0.341 0.000 2.251 178 A HA 0.489 4.809 4.320 -0.001 0.000 0.209 178 A C 0.447 177.882 177.584 -0.248 0.000 1.187 178 A CA -0.311 51.583 52.037 -0.238 0.000 0.823 178 A CB -0.435 18.462 19.000 -0.171 0.000 0.846 178 A HN 0.829 nan 8.150 nan 0.000 0.486 179 Y N -2.777 117.269 120.300 -0.423 0.000 2.677 179 Y HA 0.712 5.262 4.550 -0.001 0.000 0.334 179 Y C -0.155 175.629 175.900 -0.194 0.000 1.154 179 Y CA -0.888 57.024 58.100 -0.313 0.000 1.070 179 Y CB 0.496 38.690 38.460 -0.443 0.000 1.294 179 Y HN -0.009 nan 8.280 nan 0.000 0.475 180 T N -1.240 113.341 114.554 0.044 0.000 2.940 180 T HA 0.728 5.077 4.350 -0.001 0.000 0.288 180 T C 0.536 175.294 174.700 0.096 0.000 1.033 180 T CA -0.136 61.955 62.100 -0.016 0.000 1.033 180 T CB 1.030 69.884 68.868 -0.023 0.000 1.079 180 T HN 2.135 nan 8.240 nan 0.000 0.496 181 G N 1.801 110.617 108.800 0.027 0.000 2.552 181 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.265 181 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.265 181 G C 0.066 175.048 174.900 0.136 0.000 1.234 181 G CA 0.187 45.315 45.100 0.047 0.000 0.944 181 G HN 2.112 nan 8.290 nan 0.000 0.568 182 S N -1.031 114.723 115.700 0.090 0.000 2.638 182 S HA 0.776 5.245 4.470 -0.001 0.000 0.302 182 S C -0.055 174.519 174.600 -0.044 0.000 1.096 182 S CA -0.629 57.628 58.200 0.095 0.000 0.953 182 S CB 1.971 65.201 63.200 0.050 0.000 1.107 182 S HN 0.968 nan 8.310 nan 0.000 0.503 183 I N 1.865 122.341 120.570 -0.157 0.000 2.441 183 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 183 I C 0.092 176.021 176.117 -0.313 0.000 1.049 183 I CA -0.058 61.019 61.300 -0.371 0.000 1.381 183 I CB 1.160 38.820 38.000 -0.568 0.000 1.409 183 I HN 0.609 nan 8.210 nan 0.000 0.523 184 T N 5.729 120.096 114.554 -0.311 0.000 2.767 184 T HA 0.427 4.777 4.350 -0.001 0.000 0.284 184 T C -0.641 173.888 174.700 -0.285 0.000 0.973 184 T CA -0.292 61.694 62.100 -0.190 0.000 0.996 184 T CB 0.359 69.170 68.868 -0.096 0.000 0.927 184 T HN 0.153 nan 8.240 nan 0.000 0.456 185 Y N 1.275 121.559 120.300 -0.027 0.000 2.387 185 Y HA 0.609 5.159 4.550 -0.001 0.000 0.330 185 Y C 0.957 176.867 175.900 0.018 0.000 1.133 185 Y CA -0.514 57.567 58.100 -0.031 0.000 1.152 185 Y CB 1.955 40.397 38.460 -0.030 0.000 1.215 185 Y HN 0.496 nan 8.280 nan 0.000 0.466 186 T N 1.361 116.030 114.554 0.191 0.000 2.916 186 T HA 0.728 5.078 4.350 -0.001 0.000 0.305 186 T C -0.955 173.869 174.700 0.207 0.000 1.119 186 T CA -0.677 61.537 62.100 0.189 0.000 1.008 186 T CB 0.659 69.655 68.868 0.212 0.000 1.129 186 T HN 0.831 nan 8.240 nan 0.000 0.480 187 A N 2.638 125.579 122.820 0.203 0.000 2.462 187 A HA 0.578 4.897 4.320 -0.001 0.000 0.243 187 A C -0.109 177.619 177.584 0.241 0.000 1.076 187 A CA -0.178 51.970 52.037 0.185 0.000 0.773 187 A CB 0.100 19.186 19.000 0.144 0.000 1.010 187 A HN 0.715 nan 8.150 nan 0.000 0.493 188 V N 1.993 122.034 119.914 0.212 0.000 2.513 188 V HA 0.487 4.606 4.120 -0.001 0.000 0.299 188 V C 0.513 176.668 176.094 0.102 0.000 1.035 188 V CA -0.372 62.067 62.300 0.232 0.000 0.889 188 V CB 1.821 33.810 31.823 0.276 0.000 0.988 188 V HN 0.952 nan 8.190 nan 0.000 0.440 189 S N 2.323 118.087 115.700 0.106 0.000 2.429 189 S HA 0.332 4.801 4.470 -0.001 0.000 0.302 189 S C 0.869 175.419 174.600 -0.083 0.000 1.115 189 S CA 0.052 58.263 58.200 0.019 0.000 1.095 189 S CB 1.036 64.275 63.200 0.065 0.000 0.987 189 S HN 0.998 nan 8.310 nan 0.000 0.474 190 T N 1.942 116.353 114.554 -0.238 0.000 3.145 190 T HA 0.253 4.602 4.350 -0.001 0.000 0.255 190 T C 1.303 175.849 174.700 -0.257 0.000 1.039 190 T CA -0.248 61.586 62.100 -0.443 0.000 0.928 190 T CB -0.040 68.332 68.868 -0.826 0.000 1.029 190 T HN 0.631 nan 8.240 nan 0.000 0.554 191 K N 1.205 121.529 120.400 -0.127 0.000 2.209 191 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 191 K C 1.878 178.435 176.600 -0.070 0.000 1.048 191 K CA 1.141 57.379 56.287 -0.081 0.000 0.940 191 K CB 0.045 32.526 32.500 -0.032 0.000 0.729 191 K HN 0.413 nan 8.250 nan 0.000 0.451 192 Q N -1.344 118.426 119.800 -0.051 0.000 2.282 192 Q HA 0.102 4.441 4.340 -0.001 0.000 0.206 192 Q C 0.617 176.418 176.000 -0.332 0.000 0.878 192 Q CA 0.575 56.326 55.803 -0.087 0.000 0.944 192 Q CB 1.437 30.240 28.738 0.109 0.000 1.100 192 Q HN 0.585 nan 8.270 nan 0.000 0.509 193 G N 0.974 109.623 108.800 -0.253 0.000 2.176 193 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.253 193 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.253 193 G C -0.157 174.714 174.900 -0.048 0.000 0.979 193 G CA -0.125 44.841 45.100 -0.224 0.000 0.641 193 G HN 0.218 nan 8.290 nan 0.000 0.530 194 F N -1.000 119.087 119.950 0.230 0.000 2.450 194 F HA 0.712 5.239 4.527 -0.001 0.000 0.328 194 F C 0.415 176.447 175.800 0.388 0.000 1.068 194 F CA -1.870 56.339 58.000 0.347 0.000 1.007 194 F CB 0.562 39.750 39.000 0.313 0.000 1.251 194 F HN 0.025 nan 8.300 nan 0.000 0.492 195 W N 1.861 123.620 121.300 0.766 0.000 1.828 195 W HA 0.265 4.925 4.660 -0.001 0.000 0.470 195 W C 0.184 177.051 176.519 0.581 0.000 0.786 195 W CA -0.205 57.536 57.345 0.660 0.000 1.816 195 W CB -0.394 29.431 29.460 0.609 0.000 1.798 195 W HN 0.338 nan 8.180 nan 0.000 0.252 196 E N 3.910 124.482 120.200 0.620 0.000 2.197 196 E HA 0.293 4.642 4.350 -0.001 0.000 0.281 196 E C -0.284 176.626 176.600 0.517 0.000 0.995 196 E CA -0.660 56.045 56.400 0.508 0.000 0.808 196 E CB 1.211 31.124 29.700 0.355 0.000 1.093 196 E HN 0.362 nan 8.360 nan 0.000 0.394 197 W N 2.124 123.547 121.300 0.206 0.000 3.018 197 W HA 0.503 5.163 4.660 -0.001 0.000 0.352 197 W C -1.739 174.848 176.519 0.112 0.000 1.230 197 W CA -0.992 56.444 57.345 0.151 0.000 1.162 197 W CB 0.604 30.158 29.460 0.156 0.000 1.483 197 W HN 0.249 nan 8.180 nan 0.000 0.584 198 T N 2.030 116.636 114.554 0.087 0.000 2.815 198 T HA 0.274 4.623 4.350 -0.001 0.000 0.289 198 T C -0.244 174.350 174.700 -0.176 0.000 1.000 198 T CA -0.229 61.779 62.100 -0.153 0.000 0.958 198 T CB 1.398 70.274 68.868 0.013 0.000 0.944 198 T HN 0.509 nan 8.240 nan 0.000 0.442 199 S N 1.893 117.282 115.700 -0.519 0.000 2.564 199 S HA 0.175 4.644 4.470 -0.001 0.000 0.278 199 S C 1.569 176.208 174.600 0.064 0.000 1.333 199 S CA -0.299 57.782 58.200 -0.199 0.000 1.048 199 S CB 0.416 63.493 63.200 -0.205 0.000 0.900 199 S HN 0.824 nan 8.310 nan 0.000 0.505 200 T N 1.556 116.230 114.554 0.200 0.000 3.129 200 T HA 0.514 4.863 4.350 -0.001 0.000 0.251 200 T C 0.903 175.746 174.700 0.239 0.000 1.117 200 T CA 0.215 62.444 62.100 0.214 0.000 1.034 200 T CB -0.273 68.741 68.868 0.243 0.000 0.968 200 T HN 1.104 nan 8.240 nan 0.000 0.526 201 G N 0.530 109.447 108.800 0.196 0.000 2.343 201 G HA2 0.438 4.398 3.960 -0.001 0.000 0.289 201 G HA3 0.438 4.398 3.960 -0.001 0.000 0.289 201 G C -2.023 172.733 174.900 -0.241 0.000 1.295 201 G CA -0.583 44.379 45.100 -0.230 0.000 0.869 201 G HN 0.648 nan 8.290 nan 0.000 0.522 202 Y N -2.115 117.690 120.300 -0.824 0.000 2.625 202 Y HA 0.921 5.471 4.550 -0.001 0.000 0.338 202 Y C -0.360 175.172 175.900 -0.614 0.000 1.123 202 Y CA -1.154 56.603 58.100 -0.570 0.000 1.046 202 Y CB 1.327 39.559 38.460 -0.379 0.000 1.299 202 Y HN 1.781 nan 8.280 nan 0.000 0.464 203 A N 1.168 123.707 122.820 -0.468 0.000 2.539 203 A HA 0.779 5.098 4.320 -0.001 0.000 0.296 203 A C -2.041 175.411 177.584 -0.219 0.000 1.073 203 A CA -0.865 50.969 52.037 -0.337 0.000 0.700 203 A CB 1.686 20.617 19.000 -0.115 0.000 1.296 203 A HN 0.825 nan 8.150 nan 0.000 0.405 204 V N 2.308 122.184 119.914 -0.064 0.000 2.370 204 V HA 0.626 4.745 4.120 -0.001 0.000 0.283 204 V C 1.234 177.323 176.094 -0.008 0.000 1.023 204 V CA 0.827 63.162 62.300 0.059 0.000 0.857 204 V CB 0.332 32.221 31.823 0.110 0.000 0.985 204 V HN 2.211 nan 8.190 nan 0.000 0.443 205 G N 5.205 114.011 108.800 0.010 0.000 2.634 205 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.309 205 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.309 205 G C 0.889 175.764 174.900 -0.042 0.000 1.265 205 G CA 0.629 45.714 45.100 -0.026 0.000 0.998 205 G HN 1.542 nan 8.290 nan 0.000 0.551 206 S N 0.885 116.557 115.700 -0.046 0.000 2.614 206 S HA 0.553 5.022 4.470 -0.001 0.000 0.230 206 S C 1.164 175.736 174.600 -0.046 0.000 0.952 206 S CA 0.741 58.914 58.200 -0.045 0.000 0.949 206 S CB 0.214 63.390 63.200 -0.041 0.000 0.786 206 S HN 1.677 nan 8.310 nan 0.000 0.478 207 G N 1.689 110.458 108.800 -0.052 0.000 2.535 207 G HA2 0.468 4.428 3.960 -0.001 0.000 0.282 207 G HA3 0.468 4.428 3.960 -0.001 0.000 0.282 207 G C 0.041 174.905 174.900 -0.061 0.000 1.350 207 G CA -0.249 44.818 45.100 -0.056 0.000 1.039 207 G HN 0.469 nan 8.290 nan 0.000 0.509 208 T N -2.368 112.143 114.554 -0.072 0.000 2.913 208 T HA 0.403 4.752 4.350 -0.001 0.000 0.297 208 T C -0.362 174.269 174.700 -0.115 0.000 1.029 208 T CA -0.487 61.574 62.100 -0.065 0.000 1.104 208 T CB 1.140 69.967 68.868 -0.068 0.000 0.964 208 T HN 0.276 nan 8.240 nan 0.000 0.532 209 F N 3.014 122.838 119.950 -0.211 0.000 2.445 209 F HA 0.364 4.890 4.527 -0.001 0.000 0.359 209 F C 0.317 175.960 175.800 -0.262 0.000 1.101 209 F CA -0.791 57.053 58.000 -0.260 0.000 1.177 209 F CB 0.548 39.437 39.000 -0.186 0.000 1.110 209 F HN 0.383 nan 8.300 nan 0.000 0.522 210 K N 5.137 125.013 120.400 -0.872 0.000 2.240 210 K HA 0.212 4.531 4.320 -0.001 0.000 0.271 210 K C -0.346 175.857 176.600 -0.662 0.000 1.018 210 K CA -0.449 55.457 56.287 -0.634 0.000 0.874 210 K CB 1.282 33.397 32.500 -0.641 0.000 1.098 210 K HN 0.643 nan 8.250 nan 0.000 0.458 211 S N 1.456 117.013 115.700 -0.238 0.000 2.448 211 S HA 0.262 4.731 4.470 -0.001 0.000 0.279 211 S C 0.020 174.584 174.600 -0.061 0.000 1.195 211 S CA -0.388 57.767 58.200 -0.075 0.000 1.051 211 S CB 0.665 63.922 63.200 0.095 0.000 0.948 211 S HN 0.562 nan 8.310 nan 0.000 0.493 212 T N 2.486 117.016 114.554 -0.040 0.000 3.295 212 T HA 0.388 4.738 4.350 -0.001 0.000 0.331 212 T C -0.733 173.990 174.700 0.039 0.000 1.142 212 T CA -0.535 61.574 62.100 0.016 0.000 1.078 212 T CB 1.140 70.036 68.868 0.048 0.000 1.150 212 T HN 0.616 nan 8.240 nan 0.000 0.465 213 S N 4.359 120.080 115.700 0.035 0.000 2.510 213 S HA 0.465 4.935 4.470 -0.001 0.000 0.279 213 S C 0.040 174.646 174.600 0.009 0.000 1.284 213 S CA -0.321 57.895 58.200 0.028 0.000 1.059 213 S CB -0.142 63.073 63.200 0.025 0.000 0.901 213 S HN 0.579 nan 8.310 nan 0.000 0.491 214 I N 2.941 123.502 120.570 -0.014 0.000 2.437 214 I HA 0.200 4.369 4.170 -0.001 0.000 0.279 214 I C -0.149 175.903 176.117 -0.108 0.000 1.028 214 I CA -0.539 60.739 61.300 -0.036 0.000 1.142 214 I CB 1.230 39.233 38.000 0.005 0.000 1.266 214 I HN 0.470 nan 8.210 nan 0.000 0.461 215 D N 5.433 125.785 120.400 -0.080 0.000 2.348 215 D HA 0.500 5.140 4.640 -0.001 0.000 0.253 215 D C -0.033 176.220 176.300 -0.077 0.000 1.161 215 D CA 0.492 54.438 54.000 -0.090 0.000 0.876 215 D CB 1.511 42.298 40.800 -0.022 0.000 1.160 215 D HN 0.742 nan 8.370 nan 0.000 0.459 216 G N 2.349 111.078 108.800 -0.119 0.000 2.600 216 G HA2 0.490 4.450 3.960 -0.001 0.000 0.293 216 G HA3 0.490 4.450 3.960 -0.001 0.000 0.293 216 G C -0.926 174.051 174.900 0.128 0.000 1.408 216 G CA -0.741 44.373 45.100 0.024 0.000 0.782 216 G HN 0.575 nan 8.290 nan 0.000 0.482 217 I N -2.050 118.685 120.570 0.276 0.000 2.603 217 I HA 0.847 5.016 4.170 -0.001 0.000 0.300 217 I C 0.186 176.666 176.117 0.605 0.000 1.017 217 I CA -1.291 60.261 61.300 0.420 0.000 1.098 217 I CB 2.355 40.435 38.000 0.133 0.000 1.279 217 I HN 0.679 nan 8.210 nan 0.000 0.437 218 A N 3.732 126.976 122.820 0.708 0.000 2.310 218 A HA 0.391 4.711 4.320 -0.001 0.000 0.300 218 A C -0.713 177.163 177.584 0.486 0.000 1.269 218 A CA -0.129 52.266 52.037 0.597 0.000 0.909 218 A CB -0.076 19.161 19.000 0.395 0.000 1.144 218 A HN 0.739 nan 8.150 nan 0.000 0.540 219 D N 2.745 123.377 120.400 0.387 0.000 2.420 219 D HA 0.221 4.860 4.640 -0.001 0.000 0.255 219 D C 1.385 177.838 176.300 0.255 0.000 1.185 219 D CA 0.275 54.453 54.000 0.297 0.000 0.904 219 D CB 1.014 41.950 40.800 0.227 0.000 1.102 219 D HN 0.469 nan 8.370 nan 0.000 0.534 220 T N -0.240 114.452 114.554 0.230 0.000 2.929 220 T HA -0.019 4.330 4.350 -0.001 0.000 0.271 220 T C 1.646 176.476 174.700 0.217 0.000 1.085 220 T CA 0.809 63.036 62.100 0.212 0.000 1.125 220 T CB 0.020 69.017 68.868 0.216 0.000 0.874 220 T HN 0.313 nan 8.240 nan 0.000 0.494 221 G N 0.336 109.254 108.800 0.197 0.000 3.141 221 G HA2 0.321 4.281 3.960 -0.001 0.000 0.218 221 G HA3 0.321 4.281 3.960 -0.001 0.000 0.218 221 G C 0.128 175.127 174.900 0.165 0.000 1.170 221 G CA -0.231 44.973 45.100 0.174 0.000 0.769 221 G HN 0.493 nan 8.290 nan 0.000 0.546 222 T N -0.164 114.501 114.554 0.184 0.000 2.829 222 T HA 0.369 4.718 4.350 -0.001 0.000 0.280 222 T C 1.283 176.089 174.700 0.176 0.000 0.999 222 T CA -0.387 61.821 62.100 0.180 0.000 0.983 222 T CB 2.020 71.007 68.868 0.197 0.000 0.968 222 T HN -0.025 nan 8.240 nan 0.000 0.446 223 T N 2.805 117.438 114.554 0.133 0.000 2.732 223 T HA 0.131 4.480 4.350 -0.001 0.000 0.261 223 T C 0.997 175.648 174.700 -0.083 0.000 1.040 223 T CA 0.939 63.069 62.100 0.050 0.000 1.145 223 T CB -0.086 68.749 68.868 -0.056 0.000 0.866 223 T HN 0.315 nan 8.240 nan 0.000 0.427 224 L N 0.312 121.442 121.223 -0.154 0.000 2.397 224 L HA 0.578 4.917 4.340 -0.001 0.000 0.266 224 L C -0.538 176.130 176.870 -0.337 0.000 1.040 224 L CA -1.257 53.350 54.840 -0.387 0.000 0.800 224 L CB 0.581 42.249 42.059 -0.651 0.000 1.324 224 L HN 0.096 nan 8.230 nan 0.000 0.469 225 L N 0.813 121.754 121.223 -0.470 0.000 2.262 225 L HA 0.363 4.702 4.340 -0.001 0.000 0.288 225 L C -1.313 175.202 176.870 -0.592 0.000 1.035 225 L CA 0.061 54.635 54.840 -0.444 0.000 0.820 225 L CB 0.135 41.937 42.059 -0.428 0.000 1.204 225 L HN 0.172 nan 8.230 nan 0.000 0.424 226 Y N 5.966 126.080 120.300 -0.309 0.000 2.342 226 Y HA 0.641 5.191 4.550 -0.001 0.000 0.338 226 Y C -0.206 175.486 175.900 -0.346 0.000 0.965 226 Y CA -0.453 57.493 58.100 -0.256 0.000 1.159 226 Y CB 1.212 39.576 38.460 -0.161 0.000 1.157 226 Y HN 0.451 nan 8.280 nan 0.000 0.486 227 L N 4.800 125.906 121.223 -0.195 0.000 2.303 227 L HA 0.625 4.965 4.340 -0.001 0.000 0.256 227 L C -2.554 174.229 176.870 -0.145 0.000 1.034 227 L CA -2.753 51.930 54.840 -0.261 0.000 0.832 227 L CB 2.605 44.426 42.059 -0.396 0.000 1.403 227 L HN 0.317 nan 8.230 nan 0.000 0.419 228 P HA -0.008 nan 4.420 nan 0.000 0.267 228 P C -0.005 177.261 177.300 -0.057 0.000 1.200 228 P CA 0.125 63.179 63.100 -0.078 0.000 0.772 228 P CB 0.729 32.383 31.700 -0.076 0.000 0.855 229 A N 3.020 125.837 122.820 -0.005 0.000 1.940 229 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 229 A C 1.942 179.546 177.584 0.033 0.000 1.176 229 A CA 2.577 54.638 52.037 0.041 0.000 0.631 229 A CB -1.924 17.111 19.000 0.058 0.000 0.814 229 A HN 0.632 nan 8.150 nan 0.000 0.446 230 T N -3.137 111.421 114.554 0.007 0.000 2.951 230 T HA -0.003 4.346 4.350 -0.001 0.000 0.268 230 T C 1.629 176.313 174.700 -0.025 0.000 1.073 230 T CA 1.203 63.312 62.100 0.015 0.000 1.134 230 T CB -0.441 68.443 68.868 0.026 0.000 0.884 230 T HN 0.072 nan 8.240 nan 0.000 0.479 231 V N 1.374 121.211 119.914 -0.128 0.000 2.323 231 V HA -0.094 4.026 4.120 -0.001 0.000 0.244 231 V C 2.912 178.883 176.094 -0.206 0.000 1.041 231 V CA 1.204 63.310 62.300 -0.322 0.000 1.025 231 V CB -0.632 30.876 31.823 -0.524 0.000 0.656 231 V HN 0.375 nan 8.190 nan 0.000 0.451 232 V N -0.315 119.505 119.914 -0.158 0.000 2.343 232 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 232 V C 2.585 178.651 176.094 -0.045 0.000 1.051 232 V CA 2.327 64.552 62.300 -0.125 0.000 1.036 232 V CB -0.723 31.078 31.823 -0.035 0.000 0.654 232 V HN 0.524 nan 8.190 nan 0.000 0.451 233 S N -0.167 115.555 115.700 0.037 0.000 2.382 233 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 233 S C 2.200 176.837 174.600 0.060 0.000 1.027 233 S CA 1.335 59.593 58.200 0.096 0.000 0.991 233 S CB -0.391 62.894 63.200 0.141 0.000 0.823 233 S HN 0.658 nan 8.310 nan 0.000 0.469 234 A N 0.112 122.959 122.820 0.046 0.000 1.933 234 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 234 A C 1.903 179.502 177.584 0.024 0.000 1.175 234 A CA 1.468 53.544 52.037 0.066 0.000 0.628 234 A CB -0.848 18.241 19.000 0.148 0.000 0.814 234 A HN 0.609 nan 8.150 nan 0.000 0.444 235 Y N -1.061 119.147 120.300 -0.154 0.000 2.089 235 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 235 Y C 2.032 177.675 175.900 -0.427 0.000 1.139 235 Y CA 1.967 59.866 58.100 -0.335 0.000 1.123 235 Y CB -0.522 37.576 38.460 -0.603 0.000 0.980 235 Y HN 0.432 nan 8.280 nan 0.000 0.493 236 W N -0.206 120.963 121.300 -0.218 0.000 2.595 236 W HA 0.060 4.719 4.660 -0.001 0.000 0.257 236 W C 2.443 178.846 176.519 -0.193 0.000 1.267 236 W CA 0.765 57.932 57.345 -0.297 0.000 1.300 236 W CB -0.388 28.823 29.460 -0.415 0.000 1.120 236 W HN 0.155 nan 8.180 nan 0.000 0.618 237 A N -0.109 122.726 122.820 0.026 0.000 2.070 237 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 237 A C 1.841 179.401 177.584 -0.040 0.000 1.159 237 A CA 1.141 53.193 52.037 0.025 0.000 0.656 237 A CB -0.294 18.718 19.000 0.020 0.000 0.800 237 A HN 0.189 nan 8.150 nan 0.000 0.453 238 Q N -0.530 119.174 119.800 -0.160 0.000 2.365 238 Q HA 0.171 4.510 4.340 -0.001 0.000 0.203 238 Q C -0.502 175.397 176.000 -0.168 0.000 0.929 238 Q CA 0.301 55.994 55.803 -0.183 0.000 0.948 238 Q CB 0.241 28.815 28.738 -0.274 0.000 1.043 238 Q HN 0.365 nan 8.270 nan 0.000 0.505 239 V N 1.806 121.665 119.914 -0.092 0.000 2.326 239 V HA 0.093 4.212 4.120 -0.001 0.000 0.281 239 V C 1.298 177.447 176.094 0.092 0.000 1.015 239 V CA -0.056 62.246 62.300 0.004 0.000 0.823 239 V CB 1.456 33.333 31.823 0.090 0.000 1.009 239 V HN 0.222 nan 8.190 nan 0.000 0.436 240 S N 3.511 119.254 115.700 0.072 0.000 2.382 240 S HA -0.097 4.373 4.470 -0.001 0.000 0.228 240 S C 1.720 176.381 174.600 0.101 0.000 1.027 240 S CA 1.325 59.569 58.200 0.074 0.000 0.991 240 S CB -0.202 63.031 63.200 0.055 0.000 0.823 240 S HN 0.904 nan 8.310 nan 0.000 0.469 241 G N 0.658 109.540 108.800 0.137 0.000 3.141 241 G HA2 0.561 4.520 3.960 -0.001 0.000 0.218 241 G HA3 0.561 4.520 3.960 -0.001 0.000 0.218 241 G C 0.246 175.247 174.900 0.168 0.000 1.170 241 G CA 0.088 45.272 45.100 0.140 0.000 0.769 241 G HN 0.783 nan 8.290 nan 0.000 0.546 242 A N 0.871 123.817 122.820 0.211 0.000 2.354 242 A HA 0.693 5.012 4.320 -0.001 0.000 0.269 242 A C 0.237 177.911 177.584 0.150 0.000 1.109 242 A CA -0.368 51.791 52.037 0.204 0.000 0.800 242 A CB 0.465 19.646 19.000 0.302 0.000 1.045 242 A HN 0.480 nan 8.150 nan 0.000 0.489 243 K N 0.435 120.882 120.400 0.079 0.000 2.536 243 K HA 0.616 4.935 4.320 -0.001 0.000 0.269 243 K C -0.687 175.828 176.600 -0.142 0.000 0.965 243 K CA -0.516 55.787 56.287 0.027 0.000 0.860 243 K CB 1.599 34.100 32.500 0.001 0.000 1.423 243 K HN 0.403 nan 8.250 nan 0.000 0.438 244 S N 0.990 116.491 115.700 -0.331 0.000 2.474 244 S HA 0.148 4.617 4.470 -0.001 0.000 0.276 244 S C -0.541 173.887 174.600 -0.286 0.000 1.227 244 S CA -0.480 57.351 58.200 -0.615 0.000 1.050 244 S CB 0.210 62.957 63.200 -0.754 0.000 0.939 244 S HN 0.578 nan 8.310 nan 0.000 0.490 245 S N 4.035 119.605 115.700 -0.218 0.000 2.429 245 S HA 0.328 4.797 4.470 -0.001 0.000 0.302 245 S C 1.085 175.637 174.600 -0.079 0.000 1.115 245 S CA -0.616 57.521 58.200 -0.105 0.000 1.095 245 S CB 1.285 64.456 63.200 -0.050 0.000 0.987 245 S HN 0.768 nan 8.310 nan 0.000 0.474 246 S N 3.561 119.222 115.700 -0.066 0.000 2.406 246 S HA -0.091 4.379 4.470 -0.001 0.000 0.228 246 S C 2.060 176.645 174.600 -0.025 0.000 1.020 246 S CA 1.742 59.914 58.200 -0.046 0.000 0.965 246 S CB -0.486 62.689 63.200 -0.041 0.000 0.798 246 S HN 0.940 nan 8.310 nan 0.000 0.488 247 S N 0.319 116.005 115.700 -0.023 0.000 2.406 247 S HA 0.021 4.490 4.470 -0.001 0.000 0.228 247 S C 1.640 176.232 174.600 -0.013 0.000 1.020 247 S CA 1.023 59.212 58.200 -0.018 0.000 0.965 247 S CB -0.363 62.826 63.200 -0.018 0.000 0.798 247 S HN 0.352 nan 8.310 nan 0.000 0.488 248 V N 0.907 120.823 119.914 0.002 0.000 3.174 248 V HA 0.408 4.527 4.120 -0.001 0.000 0.254 248 V C 1.831 177.955 176.094 0.050 0.000 1.120 248 V CA 0.617 62.926 62.300 0.015 0.000 1.114 248 V CB -0.731 31.129 31.823 0.062 0.000 0.756 248 V HN 0.751 nan 8.190 nan 0.000 0.467 249 G N -0.551 108.291 108.800 0.070 0.000 2.134 249 G HA2 0.145 4.104 3.960 -0.001 0.000 0.209 249 G HA3 0.145 4.104 3.960 -0.001 0.000 0.209 249 G C 0.331 175.348 174.900 0.194 0.000 0.993 249 G CA -0.139 45.020 45.100 0.099 0.000 0.669 249 G HN 1.324 nan 8.290 nan 0.000 0.519 250 G N -1.766 107.124 108.800 0.150 0.000 2.335 250 G HA2 0.527 4.487 3.960 -0.001 0.000 0.291 250 G HA3 0.527 4.487 3.960 -0.001 0.000 0.291 250 G C -0.971 173.787 174.900 -0.237 0.000 1.261 250 G CA -0.512 44.578 45.100 -0.015 0.000 0.871 250 G HN 0.632 nan 8.290 nan 0.000 0.491 251 Y N 0.293 120.336 120.300 -0.429 0.000 2.377 251 Y HA 0.433 4.982 4.550 -0.001 0.000 0.330 251 Y C 1.134 176.661 175.900 -0.621 0.000 1.108 251 Y CA 0.270 57.986 58.100 -0.641 0.000 1.308 251 Y CB 1.373 39.077 38.460 -1.260 0.000 1.216 251 Y HN 0.530 nan 8.280 nan 0.000 0.518 252 V N 2.209 121.981 119.914 -0.237 0.000 2.960 252 V HA 0.870 4.990 4.120 -0.001 0.000 0.315 252 V C -0.955 175.143 176.094 0.007 0.000 1.087 252 V CA -1.253 60.983 62.300 -0.107 0.000 0.982 252 V CB 1.968 33.766 31.823 -0.042 0.000 1.039 252 V HN 0.636 nan 8.190 nan 0.000 0.437 253 F N 0.039 119.945 119.950 -0.073 0.000 2.686 253 F HA 0.975 5.501 4.527 -0.001 0.000 0.311 253 F C -3.276 172.563 175.800 0.065 0.000 1.128 253 F CA -2.907 55.104 58.000 0.017 0.000 0.946 253 F CB 0.989 40.054 39.000 0.107 0.000 1.336 253 F HN 0.355 nan 8.300 nan 0.000 0.457 254 P HA 0.144 nan 4.420 nan 0.000 0.267 254 P C 0.311 177.622 177.300 0.018 0.000 1.209 254 P CA -0.122 62.991 63.100 0.022 0.000 0.763 254 P CB 0.715 32.484 31.700 0.115 0.000 0.816 255 c N 1.726 120.267 118.600 -0.098 0.000 2.410 255 c HA -0.128 4.441 4.570 -0.001 0.000 0.281 255 c C 2.527 176.704 174.090 0.145 0.000 1.318 255 c CA 1.777 58.096 56.329 -0.018 0.000 1.776 255 c CB -1.735 40.754 42.510 -0.036 0.000 1.942 255 c HN 0.647 nan 8.230 nan 0.000 0.508 256 S N 1.112 116.884 115.700 0.121 0.000 2.515 256 S HA 0.197 4.666 4.470 -0.001 0.000 0.231 256 S C 0.852 175.550 174.600 0.163 0.000 0.987 256 S CA 0.606 58.880 58.200 0.124 0.000 0.936 256 S CB -0.345 62.906 63.200 0.085 0.000 0.766 256 S HN 0.600 nan 8.310 nan 0.000 0.528 257 A N 1.763 124.729 122.820 0.243 0.000 2.445 257 A HA 0.490 4.810 4.320 -0.001 0.000 0.242 257 A C 0.369 178.067 177.584 0.190 0.000 1.075 257 A CA -0.178 51.995 52.037 0.227 0.000 0.777 257 A CB -0.022 19.166 19.000 0.314 0.000 1.013 257 A HN 0.328 nan 8.150 nan 0.000 0.493 258 T N 3.570 118.190 114.554 0.111 0.000 2.733 258 T HA 0.449 4.799 4.350 -0.001 0.000 0.294 258 T C 0.076 174.791 174.700 0.026 0.000 0.956 258 T CA -0.000 62.146 62.100 0.077 0.000 0.987 258 T CB 0.010 68.909 68.868 0.052 0.000 0.920 258 T HN 0.423 nan 8.240 nan 0.000 0.470 259 L N 5.753 126.981 121.223 0.009 0.000 2.375 259 L HA 0.415 4.754 4.340 -0.001 0.000 0.271 259 L C -1.675 175.164 176.870 -0.051 0.000 1.107 259 L CA -2.215 52.582 54.840 -0.072 0.000 0.806 259 L CB 0.507 42.514 42.059 -0.086 0.000 1.146 259 L HN 0.364 nan 8.230 nan 0.000 0.447 260 P HA 0.105 nan 4.420 nan 0.000 0.274 260 P C -0.541 176.806 177.300 0.079 0.000 1.231 260 P CA -0.521 62.544 63.100 -0.058 0.000 0.790 260 P CB 0.861 32.464 31.700 -0.162 0.000 0.951 261 S N 1.369 117.101 115.700 0.052 0.000 2.596 261 S HA 0.388 4.857 4.470 -0.001 0.000 0.260 261 S C -0.490 174.237 174.600 0.211 0.000 1.336 261 S CA -0.294 57.951 58.200 0.076 0.000 0.993 261 S CB 0.039 63.233 63.200 -0.010 0.000 0.923 261 S HN 0.443 nan 8.310 nan 0.000 0.567 262 F N 0.215 120.170 119.950 0.008 0.000 2.539 262 F HA 0.497 5.023 4.527 -0.001 0.000 0.318 262 F C -0.560 175.283 175.800 0.071 0.000 1.135 262 F CA -0.283 57.736 58.000 0.032 0.000 0.915 262 F CB 1.940 40.861 39.000 -0.131 0.000 1.176 262 F HN 0.673 nan 8.300 nan 0.000 0.440 263 T N 7.097 121.408 114.554 -0.405 0.000 2.824 263 T HA 0.573 4.922 4.350 -0.001 0.000 0.280 263 T C -1.007 173.584 174.700 -0.182 0.000 0.995 263 T CA -0.239 61.729 62.100 -0.219 0.000 1.009 263 T CB 0.720 69.508 68.868 -0.132 0.000 0.955 263 T HN 0.407 nan 8.240 nan 0.000 0.452 264 F N -0.148 119.821 119.950 0.031 0.000 2.561 264 F HA 0.859 5.385 4.527 -0.001 0.000 0.321 264 F C 0.288 176.200 175.800 0.187 0.000 1.065 264 F CA -1.596 56.508 58.000 0.174 0.000 0.934 264 F CB 0.852 40.081 39.000 0.382 0.000 1.215 264 F HN 0.609 nan 8.300 nan 0.000 0.471 265 G N 0.888 109.966 108.800 0.462 0.000 2.356 265 G HA2 0.531 4.490 3.960 -0.001 0.000 0.298 265 G HA3 0.531 4.490 3.960 -0.001 0.000 0.298 265 G C -1.544 173.518 174.900 0.271 0.000 1.145 265 G CA -0.779 44.507 45.100 0.310 0.000 0.850 265 G HN 0.698 nan 8.290 nan 0.000 0.487 266 V N 3.104 123.063 119.914 0.075 0.000 2.340 266 V HA 0.634 4.753 4.120 -0.001 0.000 0.277 266 V C 1.116 177.236 176.094 0.043 0.000 1.017 266 V CA 0.345 62.684 62.300 0.065 0.000 0.820 266 V CB 0.041 31.760 31.823 -0.173 0.000 1.028 266 V HN 1.557 nan 8.190 nan 0.000 0.436 267 G N 5.032 113.897 108.800 0.109 0.000 2.634 267 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.309 267 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.309 267 G C 1.048 175.949 174.900 0.003 0.000 1.265 267 G CA 0.583 45.721 45.100 0.063 0.000 0.998 267 G HN 0.755 nan 8.290 nan 0.000 0.551 268 S N 1.285 116.965 115.700 -0.034 0.000 2.603 268 S HA 0.496 4.966 4.470 -0.001 0.000 0.220 268 S C 1.133 175.643 174.600 -0.149 0.000 0.967 268 S CA 1.112 59.256 58.200 -0.094 0.000 0.920 268 S CB -0.076 63.079 63.200 -0.075 0.000 0.773 268 S HN 1.344 nan 8.310 nan 0.000 0.529 269 A N 2.051 124.794 122.820 -0.129 0.000 2.252 269 A HA 0.747 5.066 4.320 -0.001 0.000 0.305 269 A C 0.125 177.577 177.584 -0.219 0.000 1.097 269 A CA -0.651 51.288 52.037 -0.163 0.000 0.849 269 A CB 0.674 19.592 19.000 -0.136 0.000 1.142 269 A HN 0.197 nan 8.150 nan 0.000 0.499 270 R N 0.693 121.046 120.500 -0.245 0.000 2.532 270 R HA 0.452 4.792 4.340 -0.001 0.000 0.297 270 R C -1.499 174.598 176.300 -0.339 0.000 0.984 270 R CA -0.524 55.403 56.100 -0.289 0.000 0.884 270 R CB 1.373 31.509 30.300 -0.273 0.000 1.182 270 R HN 0.569 nan 8.270 nan 0.000 0.442 271 I N 3.329 123.566 120.570 -0.554 0.000 2.354 271 I HA 0.305 4.474 4.170 -0.001 0.000 0.292 271 I C 0.156 175.992 176.117 -0.467 0.000 0.989 271 I CA -0.911 60.025 61.300 -0.606 0.000 1.188 271 I CB 1.895 39.265 38.000 -1.049 0.000 1.342 271 I HN 0.175 nan 8.210 nan 0.000 0.457 272 V N 7.482 127.247 119.914 -0.248 0.000 2.347 272 V HA 0.385 4.504 4.120 -0.001 0.000 0.280 272 V C 0.368 176.397 176.094 -0.108 0.000 1.021 272 V CA -0.552 61.659 62.300 -0.148 0.000 0.847 272 V CB 1.525 33.267 31.823 -0.135 0.000 0.990 272 V HN 0.418 nan 8.190 nan 0.000 0.444 273 I N 7.760 128.324 120.570 -0.010 0.000 2.337 273 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 273 I C -2.195 173.806 176.117 -0.194 0.000 1.046 273 I CA -1.833 59.432 61.300 -0.059 0.000 1.324 273 I CB 1.234 39.328 38.000 0.157 0.000 1.409 273 I HN 0.374 nan 8.210 nan 0.000 0.494 274 P HA 0.016 nan 4.420 nan 0.000 0.269 274 P C 1.068 178.241 177.300 -0.210 0.000 1.209 274 P CA 0.046 62.910 63.100 -0.393 0.000 0.776 274 P CB 0.823 32.135 31.700 -0.647 0.000 0.876 275 G N 2.117 110.870 108.800 -0.079 0.000 2.469 275 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 275 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 275 G C 1.060 176.001 174.900 0.069 0.000 1.150 275 G CA 0.651 45.758 45.100 0.012 0.000 0.763 275 G HN 0.413 nan 8.290 nan 0.000 0.561 276 D N -0.319 120.123 120.400 0.071 0.000 2.221 276 D HA -0.092 4.547 4.640 -0.001 0.000 0.204 276 D C 1.959 178.436 176.300 0.296 0.000 0.982 276 D CA 0.666 54.781 54.000 0.190 0.000 0.857 276 D CB -0.182 40.724 40.800 0.178 0.000 0.934 276 D HN 0.374 nan 8.370 nan 0.000 0.475 277 Y N 0.316 120.553 120.300 -0.105 0.000 2.509 277 Y HA 0.044 4.593 4.550 -0.001 0.000 0.293 277 Y C 2.228 178.234 175.900 0.177 0.000 1.133 277 Y CA -0.097 57.991 58.100 -0.020 0.000 1.283 277 Y CB -0.496 37.913 38.460 -0.084 0.000 1.001 277 Y HN 0.040 nan 8.280 nan 0.000 0.555 278 I N -0.690 120.056 120.570 0.294 0.000 3.419 278 I HA -0.061 4.108 4.170 -0.001 0.000 0.286 278 I C 0.376 176.725 176.117 0.388 0.000 1.268 278 I CA 0.320 61.762 61.300 0.236 0.000 1.414 278 I CB 0.013 38.000 38.000 -0.022 0.000 1.074 278 I HN -0.098 nan 8.210 nan 0.000 0.457 279 D N 0.670 121.324 120.400 0.422 0.000 2.374 279 D HA -0.029 4.611 4.640 -0.001 0.000 0.240 279 D C 0.723 177.314 176.300 0.485 0.000 1.229 279 D CA 0.097 54.449 54.000 0.586 0.000 0.895 279 D CB 0.390 41.513 40.800 0.538 0.000 1.046 279 D HN 0.028 nan 8.370 nan 0.000 0.498 280 F N 2.745 122.940 119.950 0.408 0.000 2.335 280 F HA 0.266 4.792 4.527 -0.001 0.000 0.296 280 F C 1.506 177.474 175.800 0.280 0.000 1.091 280 F CA 1.350 59.547 58.000 0.327 0.000 1.399 280 F CB 0.261 39.460 39.000 0.333 0.000 1.067 280 F HN 0.541 nan 8.300 nan 0.000 0.520 281 G N -1.216 107.782 108.800 0.330 0.000 2.356 281 G HA2 0.197 4.156 3.960 -0.001 0.000 0.300 281 G HA3 0.197 4.156 3.960 -0.001 0.000 0.300 281 G C -3.129 171.845 174.900 0.124 0.000 1.331 281 G CA -1.158 44.042 45.100 0.166 0.000 0.905 281 G HN -0.264 nan 8.290 nan 0.000 0.587 282 P HA 0.256 nan 4.420 nan 0.000 0.271 282 P C 1.499 178.811 177.300 0.019 0.000 1.216 282 P CA -0.327 62.776 63.100 0.005 0.000 0.776 282 P CB 0.472 32.165 31.700 -0.011 0.000 0.881 283 I N -0.026 120.546 120.570 0.003 0.000 2.614 283 I HA -0.061 4.108 4.170 -0.001 0.000 0.258 283 I C 0.559 176.660 176.117 -0.028 0.000 1.189 283 I CA 0.843 62.139 61.300 -0.007 0.000 1.462 283 I CB -0.360 37.637 38.000 -0.005 0.000 1.092 283 I HN 0.311 nan 8.210 nan 0.000 0.442 284 S N -0.524 115.163 115.700 -0.022 0.000 2.547 284 S HA 0.367 4.837 4.470 -0.001 0.000 0.270 284 S C -0.171 174.417 174.600 -0.021 0.000 1.150 284 S CA -0.752 57.434 58.200 -0.024 0.000 0.850 284 S CB 1.275 64.459 63.200 -0.027 0.000 1.118 284 S HN 0.126 nan 8.310 nan 0.000 0.461 285 T N 2.104 116.645 114.554 -0.021 0.000 2.871 285 T HA 0.454 4.803 4.350 -0.001 0.000 0.296 285 T C 1.558 176.247 174.700 -0.019 0.000 0.998 285 T CA 1.422 63.510 62.100 -0.021 0.000 1.162 285 T CB -0.220 68.635 68.868 -0.022 0.000 0.947 285 T HN 2.043 nan 8.240 nan 0.000 0.536 286 G N 2.906 111.694 108.800 -0.019 0.000 2.176 286 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.253 286 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.253 286 G C 0.483 175.373 174.900 -0.017 0.000 0.979 286 G CA 0.218 45.308 45.100 -0.016 0.000 0.641 286 G HN 0.884 nan 8.290 nan 0.000 0.530 287 S N 0.011 115.699 115.700 -0.021 0.000 2.584 287 S HA 0.497 4.967 4.470 -0.001 0.000 0.270 287 S C 1.783 176.366 174.600 -0.030 0.000 1.346 287 S CA 0.861 59.046 58.200 -0.025 0.000 1.018 287 S CB 0.903 64.085 63.200 -0.030 0.000 0.899 287 S HN 1.375 nan 8.310 nan 0.000 0.542 288 S N 1.590 117.271 115.700 -0.031 0.000 2.535 288 S HA 0.238 4.707 4.470 -0.001 0.000 0.214 288 S C 0.277 174.837 174.600 -0.066 0.000 0.980 288 S CA -0.392 57.788 58.200 -0.033 0.000 0.907 288 S CB 0.140 63.330 63.200 -0.017 0.000 0.790 288 S HN 0.381 nan 8.310 nan 0.000 0.510 289 S N 0.840 116.488 115.700 -0.086 0.000 2.451 289 S HA 0.658 5.127 4.470 -0.001 0.000 0.301 289 S C -0.554 173.932 174.600 -0.190 0.000 1.116 289 S CA -0.618 57.495 58.200 -0.144 0.000 1.093 289 S CB 1.203 64.351 63.200 -0.087 0.000 1.017 289 S HN 0.480 nan 8.310 nan 0.000 0.482 290 c N 2.577 120.928 118.600 -0.415 0.000 2.614 290 c HA 0.639 5.209 4.570 -0.001 0.000 0.320 290 c C -0.296 173.626 174.090 -0.281 0.000 1.200 290 c CA -0.864 55.219 56.329 -0.411 0.000 1.700 290 c CB 0.751 42.855 42.510 -0.675 0.000 2.275 290 c HN 0.883 nan 8.230 nan 0.000 0.492 291 F N 1.531 121.440 119.950 -0.069 0.000 2.394 291 F HA 0.573 5.099 4.527 -0.001 0.000 0.340 291 F C 0.752 176.782 175.800 0.382 0.000 1.105 291 F CA 0.005 58.065 58.000 0.098 0.000 1.124 291 F CB 0.779 39.840 39.000 0.101 0.000 1.145 291 F HN 0.692 nan 8.300 nan 0.000 0.505 292 G N 2.596 111.288 108.800 -0.180 0.000 2.467 292 G HA2 0.384 4.343 3.960 -0.001 0.000 0.257 292 G HA3 0.384 4.343 3.960 -0.001 0.000 0.257 292 G C 0.732 175.633 174.900 0.003 0.000 1.227 292 G CA -0.218 44.979 45.100 0.162 0.000 0.835 292 G HN 1.039 nan 8.290 nan 0.000 0.556 293 G N 0.361 109.306 108.800 0.243 0.000 2.939 293 G HA2 0.205 4.165 3.960 -0.001 0.000 0.210 293 G HA3 0.205 4.165 3.960 -0.001 0.000 0.210 293 G C 0.512 175.303 174.900 -0.182 0.000 1.160 293 G CA -0.114 45.016 45.100 0.050 0.000 0.770 293 G HN 0.522 nan 8.290 nan 0.000 0.543 294 I N 1.057 121.540 120.570 -0.146 0.000 2.362 294 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 294 I C -0.741 175.308 176.117 -0.113 0.000 0.994 294 I CA -0.609 60.485 61.300 -0.343 0.000 1.158 294 I CB 1.820 39.385 38.000 -0.725 0.000 1.315 294 I HN -0.044 nan 8.210 nan 0.000 0.451 295 Q N 3.291 122.941 119.800 -0.251 0.000 2.495 295 Q HA 0.382 4.721 4.340 -0.001 0.000 0.287 295 Q C -0.726 175.298 176.000 0.040 0.000 1.078 295 Q CA -0.801 54.972 55.803 -0.050 0.000 0.793 295 Q CB 2.343 31.022 28.738 -0.098 0.000 1.459 295 Q HN 0.594 nan 8.270 nan 0.000 0.422 296 S N 0.173 115.981 115.700 0.180 0.000 2.549 296 S HA 0.088 4.557 4.470 -0.001 0.000 0.279 296 S C 0.900 175.615 174.600 0.192 0.000 1.321 296 S CA 0.239 58.530 58.200 0.153 0.000 1.054 296 S CB 0.351 63.646 63.200 0.160 0.000 0.899 296 S HN 0.616 nan 8.310 nan 0.000 0.497 297 S N 4.075 119.837 115.700 0.104 0.000 2.593 297 S HA 0.168 4.638 4.470 -0.001 0.000 0.217 297 S C 1.765 176.365 174.600 -0.001 0.000 0.966 297 S CA 0.211 58.438 58.200 0.045 0.000 0.914 297 S CB -0.263 62.931 63.200 -0.011 0.000 0.776 297 S HN 0.875 nan 8.310 nan 0.000 0.523 298 A N 1.942 124.775 122.820 0.022 0.000 1.940 298 A HA 0.149 4.469 4.320 -0.001 0.000 0.219 298 A C 2.233 179.815 177.584 -0.004 0.000 1.176 298 A CA 1.495 53.537 52.037 0.008 0.000 0.631 298 A CB -1.509 17.503 19.000 0.020 0.000 0.814 298 A HN 0.662 nan 8.150 nan 0.000 0.446 299 G N -0.834 107.963 108.800 -0.005 0.000 2.572 299 G HA2 0.051 4.010 3.960 -0.001 0.000 0.216 299 G HA3 0.051 4.010 3.960 -0.001 0.000 0.216 299 G C 1.383 176.257 174.900 -0.044 0.000 1.133 299 G CA 0.853 45.943 45.100 -0.017 0.000 0.791 299 G HN 0.491 nan 8.290 nan 0.000 0.538 300 I N -0.255 120.269 120.570 -0.078 0.000 2.494 300 I HA 0.181 4.351 4.170 -0.001 0.000 0.250 300 I C 2.242 178.322 176.117 -0.062 0.000 1.112 300 I CA 0.990 62.223 61.300 -0.112 0.000 1.438 300 I CB 0.222 38.084 38.000 -0.230 0.000 1.111 300 I HN 0.303 nan 8.210 nan 0.000 0.431 301 G N 1.600 110.372 108.800 -0.046 0.000 2.176 301 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.232 301 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.232 301 G C -0.031 174.859 174.900 -0.017 0.000 0.986 301 G CA 0.136 45.225 45.100 -0.019 0.000 0.643 301 G HN 0.307 nan 8.290 nan 0.000 0.522 302 I N 0.416 120.959 120.570 -0.045 0.000 2.775 302 I HA 0.497 4.666 4.170 -0.001 0.000 0.295 302 I C -0.833 175.240 176.117 -0.074 0.000 1.287 302 I CA -1.020 60.252 61.300 -0.045 0.000 1.029 302 I CB 1.556 39.526 38.000 -0.049 0.000 1.282 302 I HN 0.138 nan 8.210 nan 0.000 0.426 303 N N 7.013 125.670 118.700 -0.073 0.000 2.520 303 N HA 0.543 5.282 4.740 -0.001 0.000 0.273 303 N C -1.203 174.245 175.510 -0.104 0.000 1.155 303 N CA -0.082 52.895 53.050 -0.122 0.000 0.967 303 N CB 0.861 39.242 38.487 -0.177 0.000 1.092 303 N HN 0.352 nan 8.380 nan 0.000 0.457 304 I N 2.339 122.838 120.570 -0.119 0.000 2.439 304 I HA 0.227 4.396 4.170 -0.001 0.000 0.283 304 I C -0.874 175.183 176.117 -0.100 0.000 1.023 304 I CA -0.587 60.711 61.300 -0.003 0.000 1.100 304 I CB 0.971 39.028 38.000 0.095 0.000 1.238 304 I HN 0.407 nan 8.210 nan 0.000 0.445 305 F N 4.981 124.983 119.950 0.088 0.000 2.515 305 F HA 0.362 4.888 4.527 -0.001 0.000 0.353 305 F C 1.316 177.202 175.800 0.143 0.000 1.213 305 F CA -0.190 57.857 58.000 0.077 0.000 1.194 305 F CB 0.454 39.557 39.000 0.172 0.000 1.488 305 F HN 0.485 nan 8.300 nan 0.000 0.619 306 G N 1.150 110.063 108.800 0.188 0.000 2.508 306 G HA2 0.028 3.987 3.960 -0.001 0.000 0.278 306 G HA3 0.028 3.987 3.960 -0.001 0.000 0.278 306 G C 0.669 175.687 174.900 0.196 0.000 1.389 306 G CA -0.439 44.774 45.100 0.188 0.000 1.050 306 G HN 0.376 nan 8.290 nan 0.000 0.522 307 D N -1.035 119.488 120.400 0.204 0.000 2.182 307 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 307 D C 2.674 179.132 176.300 0.264 0.000 0.986 307 D CA 0.591 54.739 54.000 0.246 0.000 0.847 307 D CB -0.241 40.784 40.800 0.375 0.000 0.942 307 D HN 0.056 nan 8.370 nan 0.000 0.467 308 V N 1.269 121.325 119.914 0.237 0.000 2.392 308 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 308 V C 2.441 178.708 176.094 0.288 0.000 1.059 308 V CA 1.989 64.457 62.300 0.280 0.000 1.051 308 V CB -0.583 31.339 31.823 0.166 0.000 0.658 308 V HN 0.225 nan 8.190 nan 0.000 0.455 309 A N -0.745 122.222 122.820 0.245 0.000 1.903 309 A HA 0.033 4.353 4.320 -0.001 0.000 0.213 309 A C 2.113 179.940 177.584 0.405 0.000 1.185 309 A CA 1.023 53.267 52.037 0.346 0.000 0.628 309 A CB -0.351 18.813 19.000 0.274 0.000 0.830 309 A HN 0.473 nan 8.150 nan 0.000 0.446 310 L N 0.167 121.581 121.223 0.317 0.000 2.141 310 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 310 L C 2.434 179.411 176.870 0.180 0.000 1.094 310 L CA 1.708 56.701 54.840 0.255 0.000 0.763 310 L CB -0.451 41.711 42.059 0.171 0.000 0.908 310 L HN 0.586 nan 8.230 nan 0.000 0.437 311 K N 0.655 121.168 120.400 0.189 0.000 2.504 311 K HA 0.019 4.339 4.320 -0.001 0.000 0.195 311 K C 1.669 178.444 176.600 0.292 0.000 1.036 311 K CA 0.959 57.335 56.287 0.149 0.000 0.984 311 K CB -0.057 32.509 32.500 0.109 0.000 0.788 311 K HN 0.155 nan 8.250 nan 0.000 0.488 312 A N 0.847 123.892 122.820 0.375 0.000 2.238 312 A HA 0.400 4.719 4.320 -0.001 0.000 0.208 312 A C 0.779 178.482 177.584 0.198 0.000 1.177 312 A CA 0.335 52.565 52.037 0.321 0.000 0.804 312 A CB -0.089 19.049 19.000 0.230 0.000 0.823 312 A HN 0.480 nan 8.150 nan 0.000 0.482 313 A N -1.376 121.563 122.820 0.198 0.000 2.527 313 A HA 0.665 4.985 4.320 -0.001 0.000 0.293 313 A C -1.095 176.549 177.584 0.100 0.000 1.117 313 A CA -0.588 51.544 52.037 0.158 0.000 0.723 313 A CB 0.635 19.788 19.000 0.255 0.000 1.313 313 A HN 0.500 nan 8.150 nan 0.000 0.411 314 F N 1.772 121.669 119.950 -0.090 0.000 2.405 314 F HA 0.581 5.107 4.527 -0.001 0.000 0.355 314 F C -0.611 174.963 175.800 -0.375 0.000 1.121 314 F CA -0.292 57.592 58.000 -0.193 0.000 1.112 314 F CB 1.115 40.019 39.000 -0.160 0.000 1.126 314 F HN 0.278 nan 8.300 nan 0.000 0.481 315 V N 6.980 126.329 119.914 -0.942 0.000 2.448 315 V HA 0.419 4.538 4.120 -0.001 0.000 0.295 315 V C -0.673 174.702 176.094 -1.197 0.000 1.025 315 V CA -0.934 60.707 62.300 -1.099 0.000 0.859 315 V CB 1.481 32.707 31.823 -0.995 0.000 0.988 315 V HN 0.528 nan 8.190 nan 0.000 0.431 316 V N 5.213 124.434 119.914 -1.156 0.000 2.347 316 V HA 0.446 4.565 4.120 -0.001 0.000 0.280 316 V C -0.610 174.884 176.094 -1.000 0.000 1.021 316 V CA -0.331 61.452 62.300 -0.861 0.000 0.847 316 V CB 1.043 32.577 31.823 -0.482 0.000 0.990 316 V HN 0.689 nan 8.190 nan 0.000 0.444 317 F N 3.700 123.008 119.950 -1.069 0.000 2.334 317 F HA 0.369 4.896 4.527 -0.001 0.000 0.365 317 F C 0.683 176.115 175.800 -0.614 0.000 1.124 317 F CA -0.439 56.779 58.000 -1.303 0.000 1.166 317 F CB 0.598 38.079 39.000 -2.531 0.000 1.355 317 F HN 0.480 nan 8.300 nan 0.000 0.532 318 N N 2.156 120.858 118.700 0.004 0.000 2.437 318 N HA 0.216 4.955 4.740 -0.001 0.000 0.243 318 N C 0.768 176.585 175.510 0.512 0.000 1.041 318 N CA -0.178 53.007 53.050 0.225 0.000 0.940 318 N CB 1.298 39.866 38.487 0.134 0.000 1.133 318 N HN 0.644 nan 8.380 nan 0.000 0.506 319 G N 1.987 111.154 108.800 0.612 0.000 3.383 319 G HA2 0.336 4.295 3.960 -0.001 0.000 0.251 319 G HA3 0.336 4.295 3.960 -0.001 0.000 0.251 319 G C 0.519 175.610 174.900 0.318 0.000 1.203 319 G CA 0.045 45.549 45.100 0.673 0.000 0.852 319 G HN 0.770 nan 8.290 nan 0.000 0.531 320 A N -0.389 122.575 122.820 0.239 0.000 2.346 320 A HA 0.453 4.773 4.320 -0.001 0.000 0.255 320 A C 1.853 179.504 177.584 0.111 0.000 1.113 320 A CA 0.610 52.724 52.037 0.129 0.000 0.798 320 A CB 0.073 19.125 19.000 0.086 0.000 1.073 320 A HN 0.167 nan 8.150 nan 0.000 0.502 321 T N 0.403 114.994 114.554 0.061 0.000 2.737 321 T HA -0.082 4.267 4.350 -0.001 0.000 0.269 321 T C 0.833 175.552 174.700 0.031 0.000 1.040 321 T CA 2.121 64.244 62.100 0.039 0.000 1.142 321 T CB -0.327 68.552 68.868 0.018 0.000 0.861 321 T HN 0.659 nan 8.240 nan 0.000 0.456 322 T N 4.287 118.862 114.554 0.035 0.000 2.832 322 T HA 0.337 4.686 4.350 -0.001 0.000 0.313 322 T C -2.393 172.350 174.700 0.072 0.000 1.035 322 T CA -1.304 60.814 62.100 0.029 0.000 0.950 322 T CB 1.367 70.246 68.868 0.019 0.000 0.984 322 T HN 0.179 nan 8.240 nan 0.000 0.486 323 P HA 0.380 nan 4.420 nan 0.000 0.277 323 P C -0.435 177.000 177.300 0.225 0.000 1.240 323 P CA -0.342 62.889 63.100 0.217 0.000 0.798 323 P CB 0.927 32.763 31.700 0.226 0.000 0.979 324 T N -1.084 113.648 114.554 0.296 0.000 2.864 324 T HA 0.582 4.931 4.350 -0.001 0.000 0.299 324 T C -1.026 173.835 174.700 0.269 0.000 1.166 324 T CA -0.843 61.413 62.100 0.260 0.000 1.007 324 T CB 1.158 70.134 68.868 0.179 0.000 1.219 324 T HN 0.211 nan 8.240 nan 0.000 0.506 325 L N 1.176 122.475 121.223 0.126 0.000 2.322 325 L HA 0.823 5.162 4.340 -0.001 0.000 0.281 325 L C 0.188 176.860 176.870 -0.330 0.000 1.014 325 L CA -0.153 54.529 54.840 -0.263 0.000 0.815 325 L CB 1.308 43.138 42.059 -0.382 0.000 1.247 325 L HN 1.144 nan 8.230 nan 0.000 0.421 326 G N 3.438 111.827 108.800 -0.684 0.000 2.461 326 G HA2 0.624 4.584 3.960 -0.001 0.000 0.323 326 G HA3 0.624 4.584 3.960 -0.001 0.000 0.323 326 G C -1.584 172.731 174.900 -0.975 0.000 1.229 326 G CA -0.250 44.298 45.100 -0.920 0.000 0.941 326 G HN 0.317 nan 8.290 nan 0.000 0.477 327 F N 0.680 120.263 119.950 -0.611 0.000 2.532 327 F HA 0.767 5.293 4.527 -0.001 0.000 0.321 327 F C 0.434 176.011 175.800 -0.372 0.000 1.089 327 F CA -0.712 57.016 58.000 -0.453 0.000 0.926 327 F CB 2.786 41.567 39.000 -0.365 0.000 1.168 327 F HN 0.685 nan 8.300 nan 0.000 0.459 328 A N 1.272 124.029 122.820 -0.105 0.000 2.475 328 A HA 0.745 5.065 4.320 -0.001 0.000 0.301 328 A C -0.705 176.888 177.584 0.015 0.000 1.059 328 A CA -0.728 51.248 52.037 -0.100 0.000 0.710 328 A CB 1.140 19.967 19.000 -0.288 0.000 1.288 328 A HN 0.620 nan 8.150 nan 0.000 0.408 329 S N 0.506 116.210 115.700 0.007 0.000 2.584 329 S HA 0.466 4.935 4.470 -0.001 0.000 0.270 329 S C 0.247 174.893 174.600 0.077 0.000 1.346 329 S CA 0.126 58.339 58.200 0.021 0.000 1.018 329 S CB 0.411 63.597 63.200 -0.024 0.000 0.899 329 S HN 0.797 nan 8.310 nan 0.000 0.542 330 K N 0.000 120.440 120.400 0.067 0.000 2.780 330 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 330 K CA 0.000 56.333 56.287 0.077 0.000 0.838 330 K CB 0.000 32.578 32.500 0.130 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543